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

• ChemBase ID: 85381
• Molecular Formular: C21H20BrClN4O3S2
• Molecular Mass: 555.8955
• Monoisotopic Mass: 553.9848722
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C)CC.[Br-]
• Canonical SMILES: CC[n+]1c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C.[Br-]
• InChI: InChI=1S/C21H19ClN4O3S2.BrH/c1-3-26-19(15-4-6-16(22)7-5-15)13-30-21(26)23-17-8-10-18(11-9-17)31(27,28)25-20-12-14(2)29-24-20;/h4-13H,3H2,1-2H3,(H,24,25);1H
• InChIKey: TVWIAWRCSRENIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00099697
• PubChem SID: 162072497
• PubChem CID: 2795340

CALCULATED PROPERTIES

• Acid pKa: 7.206102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.890369
• LogD (pH = 7.4): 0.51240945
• Log P: 0.8982912
• Molar Refractivity: 133.366 cm^3
• Polarizability: 48.143974 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false