3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

• ChemBase编号: 5804
• 分子式: C17H12ClNO4S2
• 平均质量: 393.86448
• 单一同位素质量: 392.98962755
• SMILES: c1cc(Cl)ccc1c1oc(cc1)/C=C\1/C(=O)N(C(=S)S1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=S)S/C(=C\c2ccc(o2)c2ccc(cc2)Cl)/C1=O
• InChI: InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-
• InChIKey: YZLFZFALAZYTCI-ZROIWOOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• 别名: (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID

登记号

• PubChem SID: 99444648; 160969231
• PubChem CID: 1286537

理论计算性质

JChem

• Acid pKa: 4.403834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7819717
• LogD (pH = 7.4): 1.0249746
• Log P: 3.9100184
• 摩尔折射率: 102.102 cm^3
• 极化性: 40.277992 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.78
• LOG S: -4.49
• 溶解度: 1.26e-02 g/l

详细说明

DrugBank - DB08177

Drug information: experimental