N-(5-acetamido-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 257605
• Molecular Formular: C7H9N3O2S
• Molecular Mass: 199.23026
• Monoisotopic Mass: 199.04154754
• SMILES: c1(sc(NC(=O)C)cn1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ncc(s1)NC(=O)C
• InChI: InChI=1S/C7H9N3O2S/c1-4(11)9-6-3-8-7(13-6)10-5(2)12/h3H,1-2H3,(H,9,11)(H,8,10,12)
• InChIKey: QNQDODBDCIYEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetamido-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: N-(5-acetamido-1,3-thiazol-2-yl)acetamide
• Synonyms: N-[2-(acetylamino)-1,3-thiazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD11505502
• PubChem SID: 164313515
• PubChem CID: 12526374

CALCULATED PROPERTIES

• Acid pKa: 10.330457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.04230097
• LogD (pH = 7.4): -0.042778812
• Log P: -0.042294692
• Molar Refractivity: 49.6256 cm^3
• Polarizability: 18.031755 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.309

Product Information

• Purity: 95%