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

• ChemBase ID: 261908
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: c1(N(C(=O)C)c2ccc(cc2)C)nc(cs1)C=O
• Canonical SMILES: O=Cc1csc(n1)N(c1ccc(cc1)C)C(=O)C
• InChI: InChI=1S/C13H12N2O2S/c1-9-3-5-12(6-4-9)15(10(2)17)13-14-11(7-16)8-18-13/h3-8H,1-2H3
• InChIKey: HVTVVCJMHCPQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913023
• PubChem SID: 164317818
• PubChem CID: 12274113

CALCULATED PROPERTIES

• Acid pKa: 19.330355
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9764903
• LogD (pH = 7.4): 2.9764903
• Log P: 2.9764903
• Molar Refractivity: 69.7362 cm^3
• Polarizability: 26.272738 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.813

Product Information

• Purity: 95%