2-[({3-bromoimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]-1H-1,3-benzodiazole

• ChemBase ID: 82194
• Molecular Formular: C15H11BrN4S
• Molecular Mass: 359.24364
• Monoisotopic Mass: 357.98877937
• SMILES: n12c(c(CSc3nc4c(cccc4)[nH]3)nc1cccc2)Br
• Canonical SMILES: Brc1c(CSc2nc3c([nH]2)cccc3)nc2n1cccc2
• InChI: InChI=1S/C15H11BrN4S/c16-14-12(17-13-7-3-4-8-20(13)14)9-21-15-18-10-5-1-2-6-11(10)19-15/h1-8H,9H2,(H,18,19)
• InChIKey: UKRLWZXIVOSWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-bromoimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[({3-bromoimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]-1H-1,3-benzodiazole
• Synonyms: 2-{[(3-bromoimidazo[1,2-a]pyridin-2-yl)methyl]thio}-1H-benzimidazole

Database IDs

• MDL Number: MFCD00839306
• PubChem SID: 162069313
• PubChem CID: 1181436

CALCULATED PROPERTIES

• Acid pKa: 10.42051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2049885
• LogD (pH = 7.4): 3.319994
• Log P: 3.321994
• Molar Refractivity: 88.7219 cm^3
• Polarizability: 34.83651 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true