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

• ChemBase编号: 5177
• 分子式: C15H13N3O4S2
• 平均质量: 363.41142
• 单一同位素质量: 363.03474791
• SMILES: O=S(=O)(NC)c1ccc(cc1)c1oc(cc1)/C=C/1\SC(=N)NC1=O
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1ccc(o1)/C=C/1\SC(=N)NC1=O
• InChI: InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-
• InChIKey: FJJJERLTHDXEPT-JYRVWZFOSA-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)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzenesulfonamide
• 别名: 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE

登记号

• PubChem SID: 160968607; 99444004
• PubChem CID: 23647652

理论计算性质

JChem

• Acid pKa: 9.937474
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3197459
• LogD (pH = 7.4): 1.3186852
• Log P: 1.3198005
• 摩尔折射率: 103.1522 cm^3
• 极化性: 36.788372 Å^3
• 极化表面积: 112.26 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: 1.47
• LOG S: -3.58
• 溶解度: 9.64e-02 g/l

详细说明

DrugBank - DB07533

Drug information: experimental