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

• ChemBase ID: 83105
• Molecular Formular: C19H17BrN2OS
• Molecular Mass: 401.32008
• Monoisotopic Mass: 400.02449617
• SMILES: [n+]12c(sc(c1)c1ccccc1)N(CC(=O)c1ccccc1)CC2.[Br-]
• Canonical SMILES: O=C(c1ccccc1)CN1CC[n+]2c1sc(c2)c1ccccc1.[Br-]
• InChI: InChI=1S/C19H17N2OS.BrH/c22-17(15-7-3-1-4-8-15)13-20-11-12-21-14-18(23-19(20)21)16-9-5-2-6-10-16;/h1-10,14H,11-13H2;1H/q+1;/p-1
• InChIKey: PNMAAGUWLTULNC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-oxo-2-phenylethyl)-2-phenyl-5H,6H,7H-1,4$l^{5},7-imidazo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide
• IUPAC Traditional name: 7-(2-oxo-2-phenylethyl)-2-phenyl-5H,6H-1,4$l^{5},7-imidazo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide
• Synonyms: 1-phenyl-2-(2-phenyl-5H,6H,7H-imidazo[2,1-b][1,3]thiazol-4-ium-7-yl)ethan-1-one bromide

Database IDs

• MDL Number: MFCD00729069
• PubChem SID: 162070224
• PubChem CID: 2779603

CALCULATED PROPERTIES

• Acid pKa: 15.755855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.09672946
• LogD (pH = 7.4): 0.09672946
• Log P: 0.09672946
• Molar Refractivity: 103.8569 cm^3
• Polarizability: 36.6702 Å^3
• Polar Surface Area: 24.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true