ethyl 4-(2-chloroacetamido)-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 81614
• 分子式: C9H11ClN2O3S2
• 平均质量: 294.77824
• 单一同位素质量: 293.9899619
• SMILES: n1c(SC)sc(c1NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1NC(=O)CCl)SC
• InChI: InChI=1S/C9H11ClN2O3S2/c1-3-15-8(14)6-7(11-5(13)4-10)12-9(16-2)17-6/h3-4H2,1-2H3,(H,11,13)
• InChIKey: JGKCVQCEQAZFPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-chloroacetamido)-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-(2-chloroacetamido)-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate
• 别名: ethyl 4-[(2-chloroacetyl)amino]-2-(methylthio)-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD00122269
• PubChem SID: 162068733
• PubChem CID: 2777522

理论计算性质

• Acid pKa: 10.896137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4567401
• LogD (pH = 7.4): 3.4566102
• Log P: 3.4567418
• 摩尔折射率: 69.9863 cm^3
• 极化性: 26.23836 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true