2-cyano-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 36901
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: c1(sccn1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1nccs1
• InChI: InChI=1S/C6H5N3OS/c7-2-1-5(10)9-6-8-3-4-11-6/h3-4H,1H2,(H,8,9,10)
• InChIKey: ZSPNFPWMLPHDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-Cyano-N-thiazol-2-yl-acetamide; 2-Cyano-N-1,3-thiazol-2-ylacetamide

Database IDs

• CAS Number: 90158-62-6
• MDL Number: MFCD00608535
• PubChem SID: 161000208
• PubChem CID: 693166

CALCULATED PROPERTIES

• Acid pKa: 8.919269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5040102
• LogD (pH = 7.4): 0.49125883
• Log P: 0.50417626
• Molar Refractivity: 40.9261 cm^3
• Polarizability: 14.808493 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -0.33

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%