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

• ChemBase编号: 5182
• 分子式: C15H10F3N3O4S2
• 平均质量: 417.3828096
• 单一同位素质量: 417.00648248
• SMILES: O=S(=O)(N)c1c(C(F)(F)F)cc(cc1)c1oc(cc1)/C=C/1\SC(=N)NC1=O
• Canonical SMILES: N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)/S1
• InChI: InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
• InChIKey: RGVVHQNJKUNSFQ-WDZFZDKYSA-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)-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
• 别名: 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE

登记号

• PubChem SID: 160968612; 99444009
• PubChem CID: 23647657

理论计算性质

JChem

• Acid pKa: 9.345064
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9738774
• LogD (pH = 7.4): 1.9696316
• Log P: 1.9739729
• 摩尔折射率: 104.2292 cm^3
• 极化性: 36.168922 Å^3
• 极化表面积: 126.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.8
• LOG S: -3.88
• 溶解度: 5.46e-02 g/l

详细说明

DrugBank - DB07538

Drug information: experimental