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

• ChemBase ID: 258010
• Molecular Formular: C17H14BrClN2OS
• Molecular Mass: 409.72786
• Monoisotopic Mass: 407.96987376
• SMILES: n1c(csc1CNC(=O)c1ccccc1)c1ccc(cc1)Cl.Br
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)CNC(=O)c1ccccc1.Br
• InChI: InChI=1S/C17H13ClN2OS.BrH/c18-14-8-6-12(7-9-14)15-11-22-16(20-15)10-19-17(21)13-4-2-1-3-5-13;/h1-9,11H,10H2,(H,19,21);1H
• InChIKey: RGAJPRZNSLMFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505595
• PubChem SID: 164313920
• PubChem CID: 42929910

CALCULATED PROPERTIES

• Acid pKa: 14.68059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1410966
• LogD (pH = 7.4): 4.1411147
• Log P: 4.1411147
• Molar Refractivity: 88.7501 cm^3
• Polarizability: 35.17773 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.991

Product Information

• Purity: 95%