4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid

• ChemBase编号: 5183
• 分子式: C15H10N2O4S
• 平均质量: 314.3159
• 单一同位素质量: 314.03612781
• SMILES: O=C(O)c1ccc(cc1)c1oc(cc1)/C=C/1\SC(=N)NC1=O
• Canonical SMILES: N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)C(=O)O)/S1
• InChI: InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
• InChIKey: JLRKRQCTYQGDKJ-GHXNOFRVSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
• IUPAC传统名: 4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
• 别名: 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID

登记号

• PubChem SID: 99444010; 160968613
• PubChem CID: 5951796

理论计算性质

JChem

• Acid pKa: 3.9029155
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5432335
• LogD (pH = 7.4): -1.065358
• Log P: 2.1476765
• 摩尔折射率: 93.3538 cm^3
• 极化性: 31.987598 Å^3
• 极化表面积: 103.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.27
• LOG S: -3.59
• 溶解度: 8.08e-02 g/l

详细说明

DrugBank - DB07539

Drug information: experimental