4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide

• ChemBase编号: 5175
• 分子式: C14H10N2O5S2
• 平均质量: 350.3696
• 单一同位素质量: 350.00311343
• SMILES: O=S(=O)(N)c1ccc(cc1)c1oc(cc1)/C=C/1\SC(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1
• InChI: InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-
• InChIKey: JNPRTUHVCHGFHJ-GHXNOFRVSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide
• IUPAC传统名: 4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide
• 别名: 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE

登记号

• PubChem SID: 99444002; 160968605
• PubChem CID: 5828196

理论计算性质

JChem

• Acid pKa: 7.8907886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0817218
• LogD (pH = 7.4): 0.96335864
• Log P: 1.0834628
• 摩尔折射率: 85.7835 cm^3
• 极化性: 34.335808 Å^3
• 极化表面积: 119.47 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: 1.6
• LOG S: -3.79
• 溶解度: 5.71e-02 g/l

详细说明

DrugBank - DB07531

Drug information: experimental