4-methyl-2-[(phenylcarbamoyl)amino]-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 115722
• Molecular Formular: C12H11N3O3S
• Molecular Mass: 277.29904
• Monoisotopic Mass: 277.05211223
• SMILES: c1(sc(nc1C)NC(=O)Nc1ccccc1)C(=O)O
• Canonical SMILES: O=C(Nc1nc(c(s1)C(=O)O)C)Nc1ccccc1
• InChI: InChI=1S/C12H11N3O3S/c1-7-9(10(16)17)19-12(13-7)15-11(18)14-8-5-3-2-4-6-8/h2-6H,1H3,(H,16,17)(H2,13,14,15,18)
• InChIKey: YQYIFXWJCXOCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(phenylcarbamoyl)amino]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-[(phenylcarbamoyl)amino]-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[(anilinocarbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09743138
• PubChem SID: 162100445
• PubChem CID: 42281648

CALCULATED PROPERTIES

• Acid pKa: 3.053952
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.03008774
• LogD (pH = 7.4): -1.0853933
• Log P: 2.3830905
• Molar Refractivity: 72.3663 cm^3
• Polarizability: 26.09448 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.729

Product Information

• Purity: 95+%