N-(4-formyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 802367
• Molecular Formular: C6H6N2O2S
• Molecular Mass: 170.18904
• Monoisotopic Mass: 170.01499844
• SMILES: CC(=O)Nc1scc(n1)C=O
• Canonical SMILES: O=Cc1csc(n1)NC(=O)C
• InChI: InChI=1S/C6H6N2O2S/c1-4(10)7-6-8-5(2-9)3-11-6/h2-3H,1H3,(H,7,8,10)
• InChIKey: KBQWZCGLPJQCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-formyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: N-(4-formyl-1,3-thiazol-2-yl)acetamide
• Synonyms: N-(4-FORMYL-1,3-THIAZOL-2-YL)ACETAMIDE

Database IDs

• CAS Number: 16444-13-6

CALCULATED PROPERTIES

• Acid pKa: 10.77983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94104224
• LogD (pH = 7.4): 0.9408724
• Log P: 0.94104445
• Molar Refractivity: 41.8015 cm^3
• Polarizability: 15.047681 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%