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

• ChemBase编号: 5184
• 分子式: C15H13N3O4S2
• 平均质量: 363.41142
• 单一同位素质量: 363.03474791
• SMILES: O=S(=O)(N)c1ccc(cc1)c1oc(cc1)/C(=C/1\SC(=N)NC1=O)/C
• Canonical SMILES: N=C1NC(=O)/C(=C(/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)\C)/S1
• InChI: InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-
• InChIKey: AKFVRSQELXTCFW-JYRVWZFOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzene-1-sulfonamide
• IUPAC传统名: 4-(5-{1-[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzenesulfonamide
• 别名: 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE

登记号

• PubChem SID: 160968614; 99444011
• PubChem CID: 23647659

理论计算性质

JChem

• Acid pKa: 9.971368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3954691
• LogD (pH = 7.4): 1.3944874
• Log P: 1.395519
• 摩尔折射率: 102.5375 cm^3
• 极化性: 36.788372 Å^3
• 极化表面积: 126.25 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: 1.93
• LOG S: -3.5
• 溶解度: 1.15e-01 g/l

详细说明

DrugBank - DB07540

Drug information: experimental