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

• ChemBase ID: 115733
• Molecular Formular: C11H9N3O3S
• Molecular Mass: 263.27246
• Monoisotopic Mass: 263.03646216
• SMILES: c1(nc(NC(=O)Nc2ccccc2)sc1)C(=O)O
• Canonical SMILES: O=C(Nc1scc(n1)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C11H9N3O3S/c15-9(16)8-6-18-11(13-8)14-10(17)12-7-4-2-1-3-5-7/h1-6H,(H,15,16)(H2,12,13,14,17)
• InChIKey: SDOIRUGARGJWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743145
• PubChem SID: 162100693
• PubChem CID: 42281661

CALCULATED PROPERTIES

• Acid pKa: 3.1602967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.19061854
• LogD (pH = 7.4): -0.947828
• Log P: 2.5051312
• Molar Refractivity: 67.6187 cm^3
• Polarizability: 24.347595 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.066

Product Information

• Purity: 95+%