2-Acetyl-4-methylthiazole
PubChem CID: 5324797
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| Compound Synonyms | 2-Acetyl-4-methylthiazole, 1-(4-Methylthiazol-2-yl)ethanone, 7533-07-5, 1-(4-methyl-1,3-thiazol-2-yl)ethanone, Ethanone, 1-(4-methyl-2-thiazolyl)-, 1-(4-METHYL-1,3-THIAZOL-2-YL)ETHAN-1-ONE, DTXSID20415955, 2-Acetyl-4-methylthiazole, 97%, 4-methyl-2-acetylthiazole, MFCD07369793, 2-Acetyl-4-methylthiazol, SCHEMBL929092, CHEMBL5197991, DTXCID90366804, 1-(4-Methyl-thiazol-2-yl)-ethanone, AKOS012685824, AB32246, AS-40885, DB-364533, CS-0204369, NS00124745, EN300-131840, InChI=1/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H, 616-211-1 |
|---|---|
| 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 | Cccscn5)C=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 2-acetyl-4-methylthiazole is a member of the class of compounds known as aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-acetyl-4-methylthiazole is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-acetyl-4-methylthiazole can be found in kohlrabi, which makes 2-acetyl-4-methylthiazole a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CSCN1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-methyl-1,3-thiazol-2-yl)ethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H7NOS |
| Scaffold Graph Node Bond Level | c1cscn1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPUIPSFYQGKAFL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-(4-Methylthiazol-2-yl)ethanone, 4-methyl-2-acetylthiazole, 2-acetyl-4-methylthiazole |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cnc, csc |
| Compound Name | 2-Acetyl-4-methylthiazole |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 141.025 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 141.025 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 141.19 |
| 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 |
| Esol | -1.923620111111111 |
| Inchi | InChI=1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3 |
| Smiles | CC1=CSC(=N1)C(=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| 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:cmaup_ingredients;fooddb_chem_all