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

• ChemBase ID: 95438
• Molecular Formular: C13H9BBrF4NS
• Molecular Mass: 377.9908728
• Monoisotopic Mass: 376.96682557
• SMILES: [n+]12ccccc1scc2c1ccc(cc1)Br.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Brc1ccc(cc1)c1csc2[n+]1cccc2
• InChI: InChI=1S/C13H9BrNS.BF4/c14-11-6-4-10(5-7-11)12-9-16-13-3-1-2-8-15(12)13;2-1(3,4)5/h1-9H;/q+1;-1
• InChIKey: DZENCUWIJLINHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00157683
• PubChem SID: 162082087
• PubChem CID: 2779781

CALCULATED PROPERTIES

• Acid pKa: 18.764849
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6677468
• LogD (pH = 7.4): 1.6677468
• Log P: 1.6677468
• Molar Refractivity: 71.1505 cm^3
• Polarizability: 28.101429 Å^3
• Polar Surface Area: 4.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true