3-(2-{[(4-chlorophenyl)carbamoyl]amino}-1,3-thiazol-4-yl)propanoic acid

• ChemBase ID: 117457
• Molecular Formular: C13H12ClN3O3S
• Molecular Mass: 325.77068
• Monoisotopic Mass: 325.02878994
• SMILES: c1(nc(cs1)CCC(=O)O)NC(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1scc(n1)CCC(=O)O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClN3O3S/c14-8-1-3-9(4-2-8)15-12(20)17-13-16-10(7-21-13)5-6-11(18)19/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,17,20)
• InChIKey: BJDFRIKWZIMIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(4-chlorophenyl)carbamoyl]amino}-1,3-thiazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(2-{[(4-chlorophenyl)carbamoyl]amino}-1,3-thiazol-4-yl)propanoic acid
• Synonyms: 3-[2-({[(4-chlorophenyl)amino]carbonyl}amino)-1,3-thiazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD11986926
• PubChem SID: 162102144
• PubChem CID: 33679640

CALCULATED PROPERTIES

• Acid pKa: 3.7426775
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2642949
• LogD (pH = 7.4): -0.26665196
• Log P: 3.0219755
• Molar Refractivity: 81.0241 cm^3
• Polarizability: 29.937504 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.834

Product Information

• Purity: 95+%