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

• ChemBase ID: 115716
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)Nc1cccc(c1)C
• InChI: InChI=1S/C13H13N3O3S/c1-8-3-2-4-9(5-8)14-12(19)16-13-15-10(7-20-13)6-11(17)18/h2-5,7H,6H2,1H3,(H,17,18)(H2,14,15,16,19)
• InChIKey: RDXIPOBUZMSSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044897
• PubChem SID: 162100731
• PubChem CID: 16772574

CALCULATED PROPERTIES

• Acid pKa: 3.5523639
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0573313
• LogD (pH = 7.4): -0.36120066
• Log P: 2.998718
• Molar Refractivity: 76.7113 cm^3
• Polarizability: 27.925629 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.489

Product Information

• Purity: 95+%