2-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 58745
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: c1(c(nc(s1)N)c1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cc1sc(nc1c1ccccc1)N
• InChI: InChI=1S/C11H11N3OS/c12-9(15)6-8-10(14-11(13)16-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,15)(H2,13,14)
• InChIKey: YIJFNTJQSUORDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16618448
• PubChem SID: 162063508
• PubChem CID: 51043567

CALCULATED PROPERTIES

• Acid pKa: 15.963126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4758329
• LogD (pH = 7.4): 1.4835837
• Log P: 1.4836835
• Molar Refractivity: 63.1182 cm^3
• Polarizability: 25.067493 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false