N-methyl-1-(4-{2-[(8Z)-7-oxo-6H,7H,8H-[1,3]thiazolo[5,4-e]indol-8-ylidene]hydrazin-1-yl}phenyl)methanesulfonamide

• ChemBase编号: 5750
• 分子式: C17H15N5O3S2
• 平均质量: 401.4627
• 单一同位素质量: 401.06163137
• SMILES: N1C(=O)/C(=N\Nc2ccc(cc2)CS(=O)(=O)NC)/c2c3c(ccc12)ncs3
• Canonical SMILES: CNS(=O)(=O)Cc1ccc(cc1)N/N=C/1\C(=O)Nc2c1c1scnc1cc2
• InChI: InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)
• InChIKey: GEWPSTLKJDIUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(4-{2-[(8Z)-7-oxo-6H,7H,8H-[1,3]thiazolo[5,4-e]indol-8-ylidene]hydrazin-1-yl}phenyl)methanesulfonamide
• IUPAC传统名: N-methyl-1-(4-{2-[(8Z)-7-oxo-6H-[1,3]thiazolo[5,4-e]indol-8-ylidene]hydrazin-1-yl}phenyl)methanesulfonamide
• 别名: N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE

登记号

• PubChem SID: 99444594; 160969177
• PubChem CID: 5288709

理论计算性质

JChem

• Acid pKa: 9.806434
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7984176
• LogD (pH = 7.4): 1.7968632
• Log P: 1.7984772
• 摩尔折射率: 104.9254 cm^3
• 极化性: 40.245564 Å^3
• 极化表面积: 112.55 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: 1.79
• LOG S: -4.08
• 溶解度: 3.36e-02 g/l

详细说明

DrugBank - DB08123

Drug information: experimental