N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]benzamide

• ChemBase ID: 249431
• Molecular Formular: C16H13N3OS
• Molecular Mass: 295.35892
• Monoisotopic Mass: 295.07793305
• SMILES: n1c(scc1c1ccc(NC(=O)c2ccccc2)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H13N3OS/c17-16-19-14(10-21-16)11-6-8-13(9-7-11)18-15(20)12-4-2-1-3-5-12/h1-10H,(H2,17,19)(H,18,20)
• InChIKey: WNMRWBLANCRRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]benzamide
• IUPAC Traditional name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]benzamide
• Synonyms: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]benzamide

Database IDs

• MDL Number: MFCD01119367
• PubChem SID: 164305341
• PubChem CID: 3572363

CALCULATED PROPERTIES

• Acid pKa: 11.669374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5967793
• LogD (pH = 7.4): 3.6121016
• Log P: 3.612323
• Molar Refractivity: 85.7378 cm^3
• Polarizability: 32.789303 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 3.013

Product Information

• Purity: 95%