(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 ID: 311779
• Molecular Formular: C16H8BrFN2OS
• Molecular Mass: 375.2149232
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (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
• Synonyms: (2Z)-2-(5-bromo-2-fluorobenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5927863
• LogD (pH = 7.4): 4.5927863
• Log P: 4.5927863
• Molar Refractivity: 88.5801 cm^3
• Polarizability: 34.409206 Å^3
• Polar Surface Area: 34.89 Å^2