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

• ChemBase编号: 231224
• 分子式: C14H13ClN2O3S
• 平均质量: 324.78262
• 单一同位素质量: 324.03354097
• SMILES: N1(C(=O)S/C(=C\c2ccccc2)/C1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2)/C1=O
• InChI: InChI=1S/C14H13ClN2O3S/c15-9-12(18)16-6-7-17-13(19)11(21-14(17)20)8-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,16,18)/b11-8-
• InChIKey: XOHFNPGYPTUMHV-FLIBITNWSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03988561
• PubChem SID: 164287134
• PubChem CID: 2434883

理论计算性质

• Acid pKa: 12.864262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6328416
• LogD (pH = 7.4): 1.6328403
• Log P: 1.6328416
• 摩尔折射率: 83.2645 cm^3
• 极化性: 31.651472 Å^3
• 极化表面积: 66.48 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): 2.35

产品相关信息

• 纯度: 95%