4-methyl-2-{[(4-methylphenyl)carbamoyl]amino}-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 115723
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: c1(sc(nc1C)NC(=O)Nc1ccc(cc1)C)C(=O)O
• Canonical SMILES: O=C(Nc1sc(c(n1)C)C(=O)O)Nc1ccc(cc1)C
• InChI: InChI=1S/C13H13N3O3S/c1-7-3-5-9(6-4-7)15-12(19)16-13-14-8(2)10(20-13)11(17)18/h3-6H,1-2H3,(H,17,18)(H2,14,15,16,19)
• InChIKey: CYZKVPYVJQNDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{[(4-methylphenyl)carbamoyl]amino}-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-{[(4-methylphenyl)carbamoyl]amino}-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-({[(4-methylphenyl)amino]carbonyl}amino)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11986720
• PubChem SID: 162100446
• PubChem CID: 33678188

CALCULATED PROPERTIES

• Acid pKa: 3.053952
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.48333377
• LogD (pH = 7.4): -0.57196337
• Log P: 2.8965118
• Molar Refractivity: 77.4075 cm^3
• Polarizability: 27.845522 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.027

Product Information

• Purity: 94%