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

• ChemBase编号: 311956
• 分子式: C12H12N2O3S
• 平均质量: 264.30028
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid
• IUPAC传统名: {2-[(4-methylphenyl)amino]-4-oxo-5H-1,3-thiazol-5-yl}acetic acid
• 别名: {2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid

登记号

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

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6813747
• LogD (pH = 7.4): -4.060067
• Log P: 1.9644122
• 摩尔折射率: 69.4223 cm^3
• 极化性: 26.158508 Å^3
• 极化表面积: 78.76 Å^2