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Benzothiazole

PubChem CID: 7222

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Compound Synonyms BENZOTHIAZOLE, 95-16-9, BENZO[D]THIAZOLE, 1,3-Benzothiazole, Benzosulfonazole, 1-Thia-3-azaindene, Vangard BT, benzothiazol, USAF EK-4812, FEMA No. 3256, FEMA Number 3256, CHEBI:45993, CCRIS 7893, O-2857, HSDB 2796, NSC 8040, EINECS 202-396-2, UNII-G5BW2593EP, MFCD00005775, BRN 0109468, G5BW2593EP, DTXSID7024586, AI3-05742, NSC-8040, BENZOTHIAZOLE [MI], BENZOTHIAZOLE [FHFI], BENZOTHIAZOLE [HSDB], DTXCID204586, EC 202-396-2, 4-27-00-01069 (Beilstein Handbook Reference), BT, BENZO(D)THIAZOLE, benzthiazole, CAS-95-16-9, s-benzothiazole, 1Thia3azaindene, Benzothiazole, 96%, 1,3-Benzothiazole #, Benzothiazole (Standard), Epitope ID:138946, SCHEMBL8430, WLN: T56 BN DSJ, MLS001050134, Benzothiazole, >=96%, FG, CHEMBL510309, SCHEMBL9304593, NSC8040, Benzothiazole, analytical standard, HY-W012634R, MSK14683, Tox21_201853, Tox21_303232, BDBM50444460, LT0034, STL268890, AKOS000120178, AC-3297, CS-W013350, FS-4155, HY-W012634, NCGC00091399-01, NCGC00091399-02, NCGC00257070-01, NCGC00259402-01, 1ST14683, BOT, SMR001216577, MSK14683-1000, DB-057562, B0092, NS00000291, O2857, Benzothiazole, Vetec(TM) reagent grade, 96%, EN300-19148, Benzothiazole Solution in Methanol, 1000?g/mL, D77749, 1ST14683-1000, Benzothiazole Solution in Methanol, 1000mug/mL, AC-907/25014160, Q419096, F0001-2268, Z104472964, 202-396-2
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 41.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2C1
Np Classifier Class Phenazine alkaloids
Deep Smiles cccccc6)scn5
Heavy Atom Count 9.0
Classyfire Class Benzothiazoles
Description Isolated from cranberries Benzothiazole is a colorless, slightly viscous liquid with a melting point of 2 °C, and a boiling point of 227-228 °C. The density of benzothiazole is 1.238 g/ml (25 °C). It is a heterocyclic organic compound. Benzothiazole has no household use. It is used in industry and research. Benzothiazole is found in many foods, some of which are potato, common persimmon, guava, and tea.
Scaffold Graph Node Level C1CCC2SCNC2C1
Isotope Atom Count 0.0
Molecular Complexity 105.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P00352, Q99714, O75496, Q13148, Q09137, P14902, P10275, Q03181
Iupac Name 1,3-benzothiazole
Prediction Hob 1.0
Class Benzothiazoles
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT94, NPT149, NPT1078
Xlogp 2.0
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C7H5NS
Scaffold Graph Node Bond Level c1ccc2scnc2c1
Prediction Swissadme 0.0
Inchi Key IOJUPLGTWVMSFF-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -1.538
Rotatable Bond Count 0.0
State Liquid
Logd 1.651
Synonyms 1-Thia-3-azaindene, 1,3-Benzothiazole, Benzosulfonazole, Benzosulphonazole, Benzothiazol, BOT, BT, Vangard BT, benzothiazole
Substituent Name 1,3-benzothiazole, Benzenoid, Heteroaromatic compound, Thiazole, Azole, Azacycle, Hydrocarbon derivative, Organonitrogen compound, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups cnc, csc
Compound Name Benzothiazole
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 135.014
Formal Charge 0.0
Monoisotopic Mass 135.014
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 135.19
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.6844842
Inchi InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
Smiles C1=CC=C2C(=C1)N=CS2
Nring 2.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzothiazoles
Np Classifier Superclass Anthranilic acid alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Actinidia Chinensis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Acypha Ciliata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aesculus Chinensis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ajuga Ciliata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Albizzia Chinensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Alpinia Chinensis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846
  • 11. Outgoing r'ship FOUND_IN to/from Anthocephalus Chinensis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211
  • 13. Outgoing r'ship FOUND_IN to/from Aralia Chinensis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Arisarum Vulgare (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Arundina Chinensis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Astilbe Chinensis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Aucuba Chinensis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698710
  • 21. Outgoing r'ship FOUND_IN to/from Belamcanda Chinensis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Bergenia Ciliata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Blumea Chinensis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Boerhavia Chinensis (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Canarium Vulgare (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
  • 29. Outgoing r'ship FOUND_IN to/from Carthamus Lanatus (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Carthamus Oxyacantha (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116
  • 33. Outgoing r'ship FOUND_IN to/from Citrullus Lanatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698616
  • 34. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712279
  • 35. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Clinopodium Vulgare (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Colocasia Esculenta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700849
  • 38. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Cryptocarya Chinensis (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Desmos Chinensis (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Dianthus Chinensis (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Dicliptera Chinensis (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Diospyros Virginiana (Plant) Rel Props:Source_db:fooddb_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Echium Vulgare (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Elsholtzia Blanda (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Elsholtzia Bodinieri (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Elsholtzia Communis (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Elsholtzia Cristata (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Elsholtzia Densa (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Elsholtzia Eriostachya (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Elsholtzia Fruticosa (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Elsholtzia Pilosa (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Elsholtzia Rugulosa (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Elsholtzia Splendens (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Elsholtzia Stauntonii (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Elsholtzia Strobilifera (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Eragrostis Ciliata (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Eremurus Chinensis (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Foeniculum Capillaceum (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all
  • 63. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187
  • 65. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310
  • 66. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Impatiens Chinensis (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Iris Lactea (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Ixeris Chinensis (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Ixora Chinensis (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Justicia Ciliata (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Leucanthemum Vulgare (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Ligustrum Vulgare (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Lindernia Ciliata (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Listea Chinensis (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Lobelia Chinensis (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Marrubium Vulgare (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 85. Outgoing r'ship FOUND_IN to/from Mosla Dianthera (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Mosla Grosseserrata (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Mosla Punctata (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Mosla Scabra (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Nicotiana Rustica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698517
  • 91. Outgoing r'ship FOUND_IN to/from Odontosoria Chinensis (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Osbeckia Chinensis (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Paederia Chinensis (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Parthenium Hysterophorus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700867
  • 96. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698676
  • 97. Outgoing r'ship FOUND_IN to/from Persicaria Chinensis (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201
  • 99. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Polygala Chinensis (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 102. Outgoing r'ship FOUND_IN to/from Polypodium Vulgare (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Populus Ciliata (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Potentilla Chinensis (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Pothos Chinensis (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all
  • 107. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Rhus Chinensis (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Rosa Chinensis (Plant) Rel Props:Reference:
  • 110. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890081
  • 111. Outgoing r'ship FOUND_IN to/from Salacia Chinensis (Plant) Rel Props:Reference:
  • 112. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Reference:
  • 113. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Reference:
  • 114. Outgoing r'ship FOUND_IN to/from Scolopia Chinensis (Plant) Rel Props:Reference:
  • 115. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Reference:
  • 116. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Reference:
  • 117. Outgoing r'ship FOUND_IN to/from Siphonostegia Chinensis (Plant) Rel Props:Reference:
  • 118. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 119. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Reference:
  • 120. Outgoing r'ship FOUND_IN to/from Sorghum Vulgare (Plant) Rel Props:Reference:
  • 121. Outgoing r'ship FOUND_IN to/from Sphenomeris Chinensis (Plant) Rel Props:Reference:
  • 122. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933
  • 123. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Reference:
  • 124. Outgoing r'ship FOUND_IN to/from Stauntonia Chinensis (Plant) Rel Props:Reference:
  • 125. Outgoing r'ship FOUND_IN to/from Strobilanthes Ciliata (Plant) Rel Props:Reference:
  • 126. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1731
  • 127. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Reference:
  • 128. Outgoing r'ship FOUND_IN to/from Swertia Ciliata (Plant) Rel Props:Reference:
  • 129. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Reference:
  • 130. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Reference:
  • 131. Outgoing r'ship FOUND_IN to/from Tanacetum Vulgare (Plant) Rel Props:Reference:
  • 132. Outgoing r'ship FOUND_IN to/from Taxillus Chinensis (Plant) Rel Props:Reference:
  • 133. Outgoing r'ship FOUND_IN to/from Taxus Chinensis (Plant) Rel Props:Reference:
  • 134. Outgoing r'ship FOUND_IN to/from Thermopsis Chinensis (Plant) Rel Props:Reference:
  • 135. Outgoing r'ship FOUND_IN to/from Toona Ciliata (Plant) Rel Props:Reference:
  • 136. Outgoing r'ship FOUND_IN to/from Tripolium Vulgare (Plant) Rel Props:Reference:
  • 137. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 138. Outgoing r'ship FOUND_IN to/from Triticum Vulgare (Plant) Rel Props:Reference:
  • 139. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Reference:
  • 140. Outgoing r'ship FOUND_IN to/from Tsuga Chinensis (Plant) Rel Props:Reference:
  • 141. Outgoing r'ship FOUND_IN to/from Tupistra Chinensis (Plant) Rel Props:Reference:
  • 142. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:
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