2-Acetylthiazole
PubChem CID: 520108
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| Compound Synonyms | 2-Acetylthiazole, 24295-03-2, 1-(1,3-Thiazol-2-yl)ethan-1-one, 1-(1,3-Thiazol-2-yl)ethanone, Ethanone, 1-(2-thiazolyl)-, 1-thiazol-2-yl-ethanone, 2-ACETYL THIAZOLE, Methyl 2-thiazolyl ketone, 1-(Thiazol-2-yl)ethan-1-one, Ketone, methyl 2-thiazolyl, Thiazole, 2-acetyl, 2-acetylthiazol, 1-(2-Thiazolyl)ethanone, 2-Thiazolyl methyl ketone, 1-(thiazol-2-yl)ethanone, MFCD00005324, FEMA No. 3328, Methyl 5-thiazolyl ketone, 1-(2-thiazolyl)-ethanone, UNII-16IGS5268I, DTXSID0030162, 16IGS5268I, EINECS 246-134-5, 3,3'-DICARBOXYDIPHENYLMETHANE, 2-ACETYLTHIAZOLE [FHFI], DTXCID8010162, 1-(2-Thiazolyl)ethanone, 9CI, FEMA 3328, Methyl 2-thiazolyl ketone, 8CI, 2-ACETYL THIAZOLE [FCC], CAS-24295-03-2, 2-acetyl-1,3-thiazole, acetylthiazole, 2-acetyl, 2-acetyl-, 2-Acetylthiazole, 99%, MLS002415692, SCHEMBL247631, CHEMBL1589555, 2-Acetylthiazole, >=99%, FG, CHEBI:173474, HMS3039C05, BCP27129, HY-Y0045, STR03999, Tox21_202054, Tox21_303515, AKOS005259005, AC-3209, CS-W008970, FA15955, PB42359, PS-5288, NCGC00091718-01, NCGC00091718-02, NCGC00257353-01, NCGC00259603-01, SMR001370882, SY004958, DB-020350, A1265, NS00012995, EN300-67228, F11223, T80017, Q27251815, F0001-0826, Z1069877574 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC=O)cnccs5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 2-Acetylthiazole is an important flavouring component, antioxidant. Present in asparagus, kohlrabi, cooked potatoes, roast turkey, raw chicken, cooked beef, pork liver, beer, whisky, heated beans, various mushrooms, rice bran and maize. |
| Scaffold Graph Node Level | C1CSCN1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1,3-thiazol-2-yl)ethanone |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H5NOS |
| Scaffold Graph Node Bond Level | c1cscn1 |
| Inchi Key | MOMFXATYAINJML-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1-(1,3-Thiazol-2-yl)ethanone, 1-(2-Thiazolyl)-ethanone, 1-(2-Thiazolyl)ethanone, 9CI, 1-thiazol-2-yl-ethanone, 2-Acetylthiazol, 3,3'-DICARBOXYDIPHENYLMETHANE, Ethanone, 1-(2-thiazolyl)-, FEMA 3328, Ketone, methyl 2-thiazolyl, Methyl 2-thiazolyl ketone, 8CI, Thiazole, 2-acetyl, 1-(2-Thiazolyl)ethanone, 9ci, 1-Thiazol-2-yl-ethanone, Methyl 2-thiazolyl ketone, 8ci, 2-acetylthiazole |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cnc, csc |
| Compound Name | 2-Acetylthiazole |
| Kingdom | Organic compounds |
| Exact Mass | 127.009 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.009 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 127.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3 |
| Smiles | CC(=O)C1=NC=CS1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116 - 3. Outgoing r'ship
FOUND_INto/from Colocasia Esculenta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700849 - 4. Outgoing r'ship
FOUND_INto/from Eruca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279