2-{2-[(phenylcarbamoyl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 115714
• Molecular Formular: C12H11N3O3S
• Molecular Mass: 277.29904
• Monoisotopic Mass: 277.05211223
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)Nc1ccccc1
• InChI: InChI=1S/C12H11N3O3S/c16-10(17)6-9-7-19-12(14-9)15-11(18)13-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H2,13,14,15,18)
• InChIKey: GTYUXBDXQSSYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(phenylcarbamoyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(phenylcarbamoyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {2-[(anilinocarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD03015301
• PubChem SID: 162100677
• PubChem CID: 5130368

CALCULATED PROPERTIES

• Acid pKa: 3.5311208
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5234495
• LogD (pH = 7.4): -0.88140225
• Log P: 2.4852965
• Molar Refractivity: 71.6701 cm^3
• Polarizability: 26.173735 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.154

Product Information

• Purity: 95+%