(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-5-thia-2,7-diazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraen-3-one

• ChemBase编号: 311779
• 分子式: C16H8BrFN2OS
• 平均质量: 375.2149232
• 单一同位素质量: 373.95247411
• SMILES: n12c(nc3c2cccc3)s/c(=C\c2c(ccc(c2)Br)F)/c1=O
• Canonical SMILES: Brc1ccc(c(c1)/C=c/1\sc2n(c1=O)c1c(n2)cccc1)F
• InChI: InChI=1S/C16H8BrFN2OS/c17-10-5-6-11(18)9(7-10)8-14-15(21)20-13-4-2-1-3-12(13)19-16(20)22-14/h1-8H/b14-8-
• InChIKey: HPVJBQMHVFEUJP-ZSOIEALJSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-5-thia-2,7-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-3-one
• IUPAC传统名: (4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-5-thia-2,7-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-3-one
• 别名: (2Z)-2-(5-bromo-2-fluorobenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

登记号

• CAS号: 292169-72-3
• MDL号: MFCD02071609

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5927863
• LogD (pH = 7.4): 4.5927863
• Log P: 4.5927863
• 摩尔折射率: 88.5801 cm^3
• 极化性: 34.409206 Å^3
• 极化表面积: 34.89 Å^2