2-{2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid

• ChemBase ID: 311956
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: N1=C(SC(C1=O)CC(=O)O)Nc1ccc(cc1)C
• Canonical SMILES: OC(=O)CC1SC(=NC1=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O3S/c1-7-2-4-8(5-3-7)13-12-14-11(17)9(18-12)6-10(15)16/h2-5,9H,6H2,1H3,(H,15,16)(H,13,14,17)
• InChIKey: QKEZXBBAQDLHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid
• IUPAC Traditional name: {2-[(4-methylphenyl)amino]-4-oxo-5H-1,3-thiazol-5-yl}acetic acid
• Synonyms: {2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid

Database IDs

• CAS Number: 303120-90-3
• MDL Number: MFCD03670478

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6813747
• LogD (pH = 7.4): -4.060067
• Log P: 1.9644122
• Molar Refractivity: 69.4223 cm^3
• Polarizability: 26.158508 Å^3
• Polar Surface Area: 78.76 Å^2