Benzothiazolone
PubChem CID: 13625
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| Compound Synonyms | Benzothiazolone, 934-34-9, 2-Benzothiazolol, 2(3H)-Benzothiazolone, 2-HYDROXYBENZOTHIAZOLE, 1,3-Benzothiazol-2-ol, 2-Benzothiazolone, 2-Benzothiazolinone, benzothiazolol, 3H-1,3-benzothiazol-2-one, 3H-Benzothiazol-2-one, benzo[d]thiazol-2(3H)-one, 2-oxobenzothiazole, 1,3-Benzothiazol-2(3H)-one, MFCD00022868, CHEBI:115196, NSC 7706, NSC-7706, 74343-69-4, 2-hydroxy-1,3-benzothiazole, UNII-7T26K7NG46, MLS000737673, 7T26K7NG46, 3H-benzothiazole-2-one, EINECS 213-281-1, Benzothiazol, 2-hydroxy-, NSC 26422, NSC 33823, NSC-26422, NSC-33823, BENZTHIAZOLINE,2-ONE, 2-Benzothiazolol (keto form), AI3-24484, DTXSID6061315, Carbamothioic acid, (2-mercatophenyl)-, gamma-lactone, SMR000112468, (2-mercatophenyl)carbamothioic acid gamma-lactone, Carbamothioic acid, (2-mercatophenyl)-, .gamma.-lactone, Carbamothioic acid, .gamma.-lactone, 2,3-dihydro-1,3-benzothiazol-2-one, hydroxybenzothiazol, 2-[[(6-Methylpyridin-2-yl)amino]methylene]malonic Acid Diethyl Ester, Diethyl 2-[(6-Methyl-2-pyridyl)aminomethylene]malonate, Diethyl [[(6-Methyl-2-pyridyl)amino]methylene]malonate, NSC 169694, OBT, benzthiazolin-2-one, Benzothiazolin-2-one, 2-hydroxy-benzothiazole, Benzo[d]thiazol-2-ol, Benzthiazol-2(3H)-one, HYDROXYBENZOTHIAZOLE, Epitope ID:138948, 2-OH-BTH, S-Orthophenylenethiocarbamate, 2-Benzothiazolinone (8CI), SCHEMBL54329, cid_13625, MLS000697050, 2-Hydroxybenzothiazole, 98%, CHEMBL276936, DTXCID8048862, BDBM93696, NSC7706, HMS1652A15, HMS1661I01, HMS2269D03, 1,3-Benzothiazol-2(3H)-one #, NSC26422, NSC33823, STR06157, CCG-51664, GEO-01505, STK089714, STK894866, AKOS000296755, AKOS000638434, CS-W019496, FS-1222, FS-3774, NCGC00246613-01, NCGC00246794-01, (2-Mercatophenyl)carbamothioate g-lactone, SY003005, (2-Mercatophenyl)carbamothioate I3-lactone, DB-027812, (2-Mercatophenyl)carbamothioate gamma-lactone, B2344, NS00008199, (2-Mercatophenyl)carbamothioic acid g-lactone, EN300-88615, (2-Mercatophenyl)carbamothioic acid I3-lactone, B50440, F14867, AE-018/31855052, SR-01000640954-1, Q27197041, Z57728688, F0918-5160, 213-281-1, CGD |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | O=cscc[nH]5)cccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzothiazoles |
| Scaffold Graph Node Level | OC1NC2CCCCC2S1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3H-1,3-benzothiazol-2-one |
| Class | Benzothiazoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H5NOS |
| Scaffold Graph Node Bond Level | O=c1[nH]c2ccccc2s1 |
| Inchi Key | YEDUAINPPJYDJZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (2-Mercatophenyl)carbamothioic acid gamma-lactone, 2(3H)-Benzothiazolone, 2-Benzothiazolol, 2-Benzothiazolone, 2-Hydroxy-1,3-benzothiazole, 3H-Benzothiazol-2-one, HBT, HOBT, (2-Mercatophenyl)carbamothioate g-lactone, (2-Mercatophenyl)carbamothioate gamma-lactone, (2-Mercatophenyl)carbamothioate γ-lactone, (2-Mercatophenyl)carbamothioic acid g-lactone, (2-Mercatophenyl)carbamothioic acid γ-lactone, 2(3h)-benzothiazolone |
| Esol Class | Soluble |
| Functional Groups | c=O, c[nH]c, csc |
| Compound Name | Benzothiazolone |
| Kingdom | Organic compounds |
| Exact Mass | 151.009 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.009 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 151.19 |
| 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 |
| Inchi | InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) |
| Smiles | C1=CC=C2C(=C1)NC(=O)S2 |
| 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_INto/from Aloe Vera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279