(5E)-5-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 250918
• 分子式: C12H9F2NO4S
• 平均质量: 301.2659664
• 单一同位素质量: 301.02203521
• SMILES: N1C(=O)S/C(=C/c2cc(c(OC(F)F)cc2)OC)/C1=O
• Canonical SMILES: COc1cc(ccc1OC(F)F)/C=C\1/SC(=O)NC1=O
• InChI: InChI=1S/C12H9F2NO4S/c1-18-8-4-6(2-3-7(8)19-11(13)14)5-9-10(16)15-12(17)20-9/h2-5,11H,1H3,(H,15,16,17)/b9-5+
• InChIKey: WRFAYKGRGVRSAG-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: (5E)-5-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione
• 别名: (5E)-5-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione

登记号

• MDL号: MFCD11857757
• PubChem SID: 164306828
• PubChem CID: 39869305

理论计算性质

• Acid pKa: 7.402613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4560359
• LogD (pH = 7.4): 2.1665447
• Log P: 2.4613748
• 摩尔折射率: 69.1563 cm^3
• 极化性: 25.894787 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.816

产品相关信息

• 纯度: 95%