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

• ChemBase ID: 83106
• Molecular Formular: C20H19BrN2O2S
• Molecular Mass: 431.34606
• Monoisotopic Mass: 430.03506086
• SMILES: [n+]12c(sc(c1)c1ccccc1)N(CC(=O)c1ccc(cc1)OC)CC2.[Br-]
• Canonical SMILES: COc1ccc(cc1)C(=O)CN1CC[n+]2c1sc(c2)c1ccccc1.[Br-]
• InChI: InChI=1S/C20H19N2O2S.BrH/c1-24-17-9-7-15(8-10-17)18(23)13-21-11-12-22-14-19(25-20(21)22)16-5-3-2-4-6-16;/h2-10,14H,11-13H2,1H3;1H/q+1;/p-1
• InChIKey: KUGKKVSKZCCLAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-methoxyphenyl)-2-oxoethyl]-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-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-5H,6H-1,4$l^{5},7-imidazo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide
• Synonyms: 1-(4-methoxyphenyl)-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: MFCD00729070
• PubChem SID: 162070225
• PubChem CID: 2779606

CALCULATED PROPERTIES

• Acid pKa: 15.872531
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.060941804
• LogD (pH = 7.4): -0.060941808
• Log P: -0.060941804
• Molar Refractivity: 110.3201 cm^3
• Polarizability: 39.171608 Å^3
• Polar Surface Area: 33.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true