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

• ChemBase ID: 251798
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(nc(cs1)C=O)N(C(=O)C)CC
• Canonical SMILES: CCN(c1scc(n1)C=O)C(=O)C
• InChI: InChI=1S/C8H10N2O2S/c1-3-10(6(2)12)8-9-7(4-11)5-13-8/h4-5H,3H2,1-2H3
• InChIKey: XAHVCILBDCZWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(4-formyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: N-ethyl-N-(4-formyl-1,3-thiazol-2-yl)acetamide
• Synonyms: N-ethyl-N-(4-formyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD07691363
• PubChem SID: 164307708
• PubChem CID: 7131864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1619184
• LogD (pH = 7.4): 1.1619184
• Log P: 1.1619184
• Molar Refractivity: 49.666 cm^3
• Polarizability: 18.681145 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.339

Product Information

• Purity: 95%