4-(2-amino-1,3-thiazol-4-yl)benzamide

• ChemBase ID: 257702
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: n1c(scc1c1ccc(C(=O)N)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C10H9N3OS/c11-9(14)7-3-1-6(2-4-7)8-5-15-10(12)13-8/h1-5H,(H2,11,14)(H2,12,13)
• InChIKey: GLAKOGMAEQWLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11054234
• PubChem SID: 164313612
• PubChem CID: 39870219

CALCULATED PROPERTIES

• Acid pKa: 14.168036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.355803
• LogD (pH = 7.4): 1.3708827
• Log P: 1.3710786
• Molar Refractivity: 59.2827 cm^3
• Polarizability: 23.011467 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 0.967

Product Information

• Purity: 95%