4-(4-chlorophenyl)-3-methyl-2-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)-1,3-thiazol-3-ium bromide

• ChemBase ID: 85383
• Molecular Formular: C20H18BrClN4O3S2
• Molecular Mass: 541.86892
• Monoisotopic Mass: 539.96922214
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C.[Br-]
• InChI: InChI=1S/C20H17ClN4O3S2.BrH/c1-13-11-19(23-28-13)24-30(26,27)17-9-7-16(8-10-17)22-20-25(2)18(12-29-20)14-3-5-15(21)6-4-14;/h3-12H,1-2H3,(H,23,24);1H
• InChIKey: SAAJZMFGKVMMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-3-methyl-2-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-(4-chlorophenyl)-3-methyl-2-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)-1,3-thiazol-3-ium bromide
• Synonyms: 4-(4-chlorophenyl)-3-methyl-2-(4-{[(5-methylisoxazol-3-yl)amino]sulphonyl}anilino)-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00099704
• PubChem SID: 162072499
• PubChem CID: 2795344

CALCULATED PROPERTIES

• Acid pKa: 7.252456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5343904
• LogD (pH = 7.4): 0.1841297
• Log P: 0.5414832
• Molar Refractivity: 128.6174 cm^3
• Polarizability: 46.30945 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false