N'-[3,5-dichloro-4-(3-chloro-4-nitrophenoxy)benzenesulfonyl]-2-{[1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl}acetohydrazide

• ChemBase编号: 84582
• 分子式: C20H12Cl3N5O6S3
• 平均质量: 620.89318
• 单一同位素质量: 618.90152917
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)Oc1ccc(c(c1)Cl)[N+](=O)[O-])Cl)NNC(=O)CSc1nc2c(nccc2)s1
• Canonical SMILES: O=C(NNS(=O)(=O)c1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)Cl)[N+](=O)[O-])CSc1nc2c(s1)nccc2
• InChI: InChI=1S/C20H12Cl3N5O6S3/c21-12-6-10(3-4-16(12)28(30)31)34-18-13(22)7-11(8-14(18)23)37(32,33)27-26-17(29)9-35-20-25-15-2-1-5-24-19(15)36-20/h1-8,27H,9H2,(H,26,29)
• InChIKey: MRTJVFRBNHIBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[3,5-dichloro-4-(3-chloro-4-nitrophenoxy)benzenesulfonyl]-2-{[1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl}acetohydrazide
• IUPAC传统名: N'-[3,5-dichloro-4-(3-chloro-4-nitrophenoxy)benzenesulfonyl]-2-{[1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl}acetohydrazide
• 别名: N'1-[2-(pyrido[3,2-d][1,3]thiazol-2-ylthio)acetyl]-3,5-dichloro-4-(3-chloro-4-nitrophenoxy)benzene-1-sulphonohydrazide

登记号

• MDL号: MFCD00220022
• PubChem SID: 162071698
• PubChem CID: 2782244

理论计算性质

• Acid pKa: 4.1491213
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 6.0669365
• LogD (pH = 7.4): 5.458516
• Log P: 5.2079563
• 摩尔折射率: 139.8068 cm^3
• 极化性: 55.15914 Å^3
• 极化表面积: 156.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false