2-amino-N-phenyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 241568
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: c1(nc(sc1)N)C(=O)Nc1ccccc1
• Canonical SMILES: Nc1scc(n1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C10H9N3OS/c11-10-13-8(6-15-10)9(14)12-7-4-2-1-3-5-7/h1-6H,(H2,11,13)(H,12,14)
• InChIKey: FHSQXKSCDPRDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-phenyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-amino-N-phenyl-1,3-thiazole-4-carboxamide
• Synonyms: 2-amino-N-phenyl-1,3-thiazole-4-carboxamide

Database IDs

• MDL Number: MFCD17221776
• PubChem SID: 164297478
• PubChem CID: 62794501

CALCULATED PROPERTIES

• Acid pKa: 10.792401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9650054
• LogD (pH = 7.4): 1.9649295
• Log P: 1.9650978
• Molar Refractivity: 60.6016 cm^3
• Polarizability: 21.887981 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%