6-(bromomethyl)-7H-1,4$l^{5},7-imidazo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide

• ChemBase ID: 85170
• Molecular Formular: C6H6Br2N2S
• Molecular Mass: 297.99824
• Monoisotopic Mass: 295.8618432
• SMILES: [n+]12c([nH]c(c1)CBr)scc2.[Br-]
• Canonical SMILES: BrCc1c[n+]2c([nH]1)scc2.[Br-]
• InChI: InChI=1S/C6H5BrN2S.BrH/c7-3-5-4-9-1-2-10-6(9)8-5;/h1-2,4H,3H2;1H
• InChIKey: XINQGNGWQODEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-7H-1,4$l^{5},7-imidazo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide
• IUPAC Traditional name: 6-(bromomethyl)-7H-1,4$l^{5},7-imidazo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide
• Synonyms: 6-(Bromomethyl)-7H-imidazo[2,1-b][1,3]thiazol-4-ium bromide

Database IDs

• MDL Number: MFCD00832022
• PubChem SID: 162072286
• PubChem CID: 12022710

CALCULATED PROPERTIES

• Acid pKa: 2.2708082
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -2.1878319
• LogD (pH = 7.4): -2.1896532
• Log P: -1.2748742
• Molar Refractivity: 56.5643 cm^3
• Polarizability: 16.942312 Å^3
• Polar Surface Area: 19.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true