5-benzoyl-4-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 113222
• Molecular Formular: C16H12N2OS
• Molecular Mass: 280.34428
• Monoisotopic Mass: 280.06703401
• SMILES: c1(c(nc(s1)N)c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: Nc1nc(c(s1)C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H12N2OS/c17-16-18-13(11-7-3-1-4-8-11)15(20-16)14(19)12-9-5-2-6-10-12/h1-10H,(H2,17,18)
• InChIKey: DWJFTFVMQOCWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-4-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-benzoyl-4-phenyl-1,3-thiazol-2-amine
• Synonyms: (2-Amino-4-phenyl-thiazol-5-yl)-phenyl-methanone; (2-Amino-4-phenylthiazol-5-yl)(phenyl)methanone

Database IDs

• CAS Number: 17279-56-0
• MDL Number: MFCD00428681
• PubChem SID: 162097788
• PubChem CID: 774758

CALCULATED PROPERTIES

• Acid pKa: 15.625877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1118
• LogD (pH = 7.4): 4.1122255
• Log P: 4.112231
• Molar Refractivity: 80.5639 cm^3
• Polarizability: 31.868458 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.968
• Hydrophobicity(logP): 3.769

Product Information

• Purity: 95%; 95+%