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

• ChemBase ID: 115718
• Molecular Formular: C12H10ClN3O3S
• Molecular Mass: 311.7441
• Monoisotopic Mass: 311.01313988
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C12H10ClN3O3S/c13-7-2-1-3-8(4-7)14-11(19)16-12-15-9(6-20-12)5-10(17)18/h1-4,6H,5H2,(H,17,18)(H2,14,15,16,19)
• InChIKey: AVNRWLPCIDLYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03015302
• PubChem SID: 162101455
• PubChem CID: 3358838

CALCULATED PROPERTIES

• Acid pKa: 3.4703572
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0690628
• LogD (pH = 7.4): -0.29554355
• Log P: 3.0893412
• Molar Refractivity: 76.4749 cm^3
• Polarizability: 28.122042 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.783

Product Information

• Purity: 95+%