N-{[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl}benzamide hydrobromide

• ChemBase ID: 258012
• Molecular Formular: C18H16BrClN2OS
• Molecular Mass: 423.75444
• Monoisotopic Mass: 421.98552382
• SMILES: c1(nc(sc1C)CNC(=O)c1ccccc1)c1ccc(cc1)Cl.Br
• Canonical SMILES: Clc1ccc(cc1)c1nc(sc1C)CNC(=O)c1ccccc1.Br
• InChI: InChI=1S/C18H15ClN2OS.BrH/c1-12-17(13-7-9-15(19)10-8-13)21-16(23-12)11-20-18(22)14-5-3-2-4-6-14;/h2-10H,11H2,1H3,(H,20,22);1H
• InChIKey: WAKSULMJKCSSKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl}benzamide hydrobromide
• IUPAC Traditional name: N-{[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl}benzamide hydrobromide
• Synonyms: N-{[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl}benzamide hydrobromide

Database IDs

• MDL Number: MFCD11505597
• PubChem SID: 164313922
• PubChem CID: 43810737

CALCULATED PROPERTIES

• Acid pKa: 14.713871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7868915
• LogD (pH = 7.4): 4.7869744
• Log P: 4.786976
• Molar Refractivity: 93.8064 cm^3
• Polarizability: 36.937912 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 4.19

Product Information

• Purity: 95%