4-methyl-3-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzoic acid

• ChemBase编号: 36629
• 分子式: C13H12N2O4S2
• 平均质量: 324.37538
• 单一同位素质量: 324.02384887
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)ccc1C)S
• Canonical SMILES: Cc1ccc(cc1NC(=O)CC1SC(=NC1=O)S)C(=O)O
• InChI: InChI=1S/C13H12N2O4S2/c1-6-2-3-7(12(18)19)4-8(6)14-10(16)5-9-11(17)15-13(20)21-9/h2-4,9H,5H2,1H3,(H,14,16)(H,18,19)(H,15,17,20)
• InChIKey: OWTMAMOTJRVOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzoic acid
• IUPAC传统名: 4-methyl-3-[2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamido]benzoic acid
• 别名: 3-{[(2-Mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino}-4-methylbenzoic acid

登记号

• MDL号: MFCD12027905
• PubChem SID: 160999936
• PubChem CID: 25220313

理论计算性质

• Acid pKa: 4.121301
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.64058954
• LogD (pH = 7.4): -1.872329
• Log P: 2.1355095
• 摩尔折射率: 83.0923 cm^3
• 极化性: 31.169153 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false