2-{[(dichloro-1,3-thiazol-5-yl)methyl]amino}-3-{[(2,6-dichlorophenyl)methylidene]amino}but-2-enedinitrile

• ChemBase编号: 82594
• 分子式: C15H7Cl4N5S
• 平均质量: 431.12658
• 单一同位素质量: 428.91762697
• SMILES: n1c(sc(c1Cl)CN/C(=C(\N=C\c1c(cccc1Cl)Cl)/C#N)/C#N)Cl
• Canonical SMILES: N#C/C(=C(/NCc1sc(nc1Cl)Cl)\C#N)/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H7Cl4N5S/c16-9-2-1-3-10(17)8(9)6-22-11(4-20)12(5-21)23-7-13-14(18)24-15(19)25-13/h1-3,6,23H,7H2
• InChIKey: RMJFTIMMRBAMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(dichloro-1,3-thiazol-5-yl)methyl]amino}-3-{[(2,6-dichlorophenyl)methylidene]amino}but-2-enedinitrile
• IUPAC传统名: 2-{[(dichloro-1,3-thiazol-5-yl)methyl]amino}-3-{[(2,6-dichlorophenyl)methylidene]amino}but-2-enedinitrile
• 别名: 2-[(2,6-dichlorobenzylidene)amino]-3-{[(2,4-dichloro-1,3-thiazol-5-yl)methyl]amino}but-2-enedinitrile

登记号

• MDL号: MFCD00206696
• PubChem SID: 162069713
• PubChem CID: 71299467

理论计算性质

• Acid pKa: 18.813595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.538795
• LogD (pH = 7.4): 4.5387955
• Log P: 4.5387955
• 摩尔折射率: 104.3737 cm^3
• 极化性: 37.989876 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true