3-(4-bromophenyl)-1,4$l^{5}-[1,3$l^{5}]thiazolo[2,3-a]isoquinolin-4-ylium; tetrafluoroboranuide

• ChemBase ID: 95988
• Molecular Formular: C17H11BBrF4NS
• Molecular Mass: 428.0495528
• Monoisotopic Mass: 426.98247564
• SMILES: [n+]12c(c3ccccc3cc1)scc2c1ccc(cc1)Br.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Brc1ccc(cc1)c1csc2[n+]1ccc1c2cccc1
• InChI: InChI=1S/C17H11BrNS.BF4/c18-14-7-5-13(6-8-14)16-11-20-17-15-4-2-1-3-12(15)9-10-19(16)17;2-1(3,4)5/h1-11H;/q+1;-1
• InChIKey: BPBLRMPNWBJJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1,4$l^{5}-[1,3$l^{5}]thiazolo[2,3-a]isoquinolin-4-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 3-(4-bromophenyl)-1,4$l^{5}-[1,3$l^{5}]thiazolo[2,3-a]isoquinolin-4-ylium tetrafluoroborate
• Synonyms: 3-(4-bromophenyl)[1,3]thiazolo[2,3-a]isoquinolin-4-ium tetrafluoroborate

Database IDs

• MDL Number: MFCD00176839
• PubChem SID: 162082637
• PubChem CID: 2780768

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6572235
• LogD (pH = 7.4): 2.6572235
• Log P: 2.6572235
• Molar Refractivity: 87.6007 cm^3
• Polarizability: 35.582226 Å^3
• Polar Surface Area: 4.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true