2-(2-amino-1,3-thiazol-4-yl)-N-methylacetamide

• ChemBase ID: 117249
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: n1c(scc1CC(=O)NC)N
• Canonical SMILES: CNC(=O)Cc1csc(n1)N
• InChI: InChI=1S/C6H9N3OS/c1-8-5(10)2-4-3-11-6(7)9-4/h3H,2H2,1H3,(H2,7,9)(H,8,10)
• InChIKey: IAAODOJFVLUMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-4-yl)-N-methylacetamide
• Synonyms: 2-(2-Amino-1,3-thiazol-4-yl)-N-methylacetamide; 2-(2-aminothiazol-4-yl)-N-methylacetamide

Database IDs

• MDL Number: MFCD09864126
• PubChem SID: 162102416
• PubChem CID: 42281839

CALCULATED PROPERTIES

• Acid pKa: 15.065403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11420592
• LogD (pH = 7.4): -0.072860375
• Log P: -0.072305284
• Molar Refractivity: 43.0946 cm^3
• Polarizability: 16.054438 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.485

Product Information

• Purity: 95+%