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

• ChemBase ID: 258011
• Molecular Formular: C18H17BrN2O2S
• Molecular Mass: 405.30878
• Monoisotopic Mass: 404.01941079
• SMILES: n1c(csc1CNC(=O)c1ccccc1)c1ccc(cc1)OC.Br
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)CNC(=O)c1ccccc1.Br
• InChI: InChI=1S/C18H16N2O2S.BrH/c1-22-15-9-7-13(8-10-15)16-12-23-17(20-16)11-19-18(21)14-5-3-2-4-6-14;/h2-10,12H,11H2,1H3,(H,19,21);1H
• InChIKey: LKMCRTVGZDVDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505596
• PubChem SID: 164313921
• PubChem CID: 42929911

CALCULATED PROPERTIES

• Acid pKa: 14.680809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3793802
• LogD (pH = 7.4): 3.3793986
• Log P: 3.379399
• Molar Refractivity: 90.4085 cm^3
• Polarizability: 35.832363 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.291

Product Information

• Purity: 95%