2-{[(3-methylphenyl)carbamoyl]amino}-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115736
• Molecular Formular: C12H11N3O3S
• Molecular Mass: 277.29904
• Monoisotopic Mass: 277.05211223
• SMILES: c1(nc(NC(=O)Nc2cc(ccc2)C)sc1)C(=O)O
• Canonical SMILES: O=C(Nc1scc(n1)C(=O)O)Nc1cccc(c1)C
• InChI: InChI=1S/C12H11N3O3S/c1-7-3-2-4-8(5-7)13-11(18)15-12-14-9(6-19-12)10(16)17/h2-6H,1H3,(H,16,17)(H2,13,14,15,18)
• InChIKey: GMNSQRFNFNRUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986723
• PubChem SID: 162101363
• PubChem CID: 33678203

CALCULATED PROPERTIES

• Acid pKa: 3.1602967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.70403993
• LogD (pH = 7.4): -0.4344065
• Log P: 3.0185525
• Molar Refractivity: 72.6599 cm^3
• Polarizability: 26.097336 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.401

Product Information

• Purity: 95+%