4-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

• ChemBase编号: 228792
• 分子式: C16H17NO4S2
• 平均质量: 351.44048
• 单一同位素质量: 351.05990003
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)OCC)/C1=O)CCCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CCCC(=O)O
• InChI: InChI=1S/C16H17NO4S2/c1-2-21-12-7-5-11(6-8-12)10-13-15(20)17(16(22)23-13)9-3-4-14(18)19/h5-8,10H,2-4,9H2,1H3,(H,18,19)/b13-10-
• InChIKey: BKZFZSRSNMYIDX-RAXLEYEMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• IUPAC传统名: 4-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• 别名: 4-[5-(4-Ethoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-butyric acid

登记号

• MDL号: MFCD02330959
• PubChem SID: 164284702
• PubChem CID: 1347429

理论计算性质

• Acid pKa: 4.0736203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7273573
• LogD (pH = 7.4): 0.05096457
• Log P: 3.1662986
• 摩尔折射率: 95.8594 cm^3
• 极化性: 36.792595 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%