(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione

• ChemBase编号: 121859
• 分子式: C11H6ClNO2S2
• 平均质量: 283.75384
• 单一同位素质量: 282.95284812
• SMILES: N1(C(=O)S/C(=C/c2sc(cc2)Cl)/C1=O)CC#C
• Canonical SMILES: Clc1ccc(s1)/C=C\1/SC(=O)N(C1=O)CC#C
• InChI: InChI=1S/C11H6ClNO2S2/c1-2-5-13-10(14)8(17-11(13)15)6-7-3-4-9(12)16-7/h1,3-4,6H,5H2/b8-6+
• InChIKey: IJKLSHQUDALOKZ-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-[(5-chlorothiophen-2-yl)methylidene]-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione
• IUPAC传统名: (5E)-5-[(5-chlorothiophen-2-yl)methylidene]-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione
• 别名: (E)-5-((5-chlorothiophen-2-yl)methylene)-3-(prop-2-yn-1-yl)thiazolidine-2,4-dione

登记号

• PubChem SID: 162216212
• PubChem CID: 5797274

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9846401
• LogD (pH = 7.4): 2.9846401
• Log P: 2.9846401
• 摩尔折射率: 69.5525 cm^3
• 极化性: 26.29569 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true