2-chloro-N-{2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl}acetamide

• ChemBase编号: 231173
• 分子式: C13H12ClN3O3S
• 平均质量: 325.77068
• 单一同位素质量: 325.02878994
• SMILES: N1(C(=O)S/C(=C\c2cnccc2)/C1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=O)S/C(=C\c2cccnc2)/C1=O
• InChI: InChI=1S/C13H12ClN3O3S/c14-7-11(18)16-4-5-17-12(19)10(21-13(17)20)6-9-2-1-3-15-8-9/h1-3,6,8H,4-5,7H2,(H,16,18)/b10-6-
• InChIKey: IKNRTONYGCGHRA-POHAHGRESA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl}acetamide
• IUPAC传统名: 2-chloro-N-{2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl}acetamide
• 别名: 2-Chloro-N-[2-(2,4-dioxo-5-pyridin-3-ylmethylene-thiazolidin-3-yl)-ethyl]-acetamide

登记号

• MDL号: MFCD03988519
• PubChem SID: 164287083
• PubChem CID: 2434777

理论计算性质

• Acid pKa: 12.554473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35145706
• LogD (pH = 7.4): 0.41428766
• Log P: 0.4151692
• 摩尔折射率: 81.1076 cm^3
• 极化性: 30.799917 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.853

产品相关信息

• 纯度: 95%