N-(4-formyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 262678
• Molecular Formular: C13H9F3N2O2S
• Molecular Mass: 314.2829696
• Monoisotopic Mass: 314.0336832
• SMILES: c1(N(C(=O)C)c2ccc(C(F)(F)F)cc2)nc(cs1)C=O
• Canonical SMILES: O=Cc1csc(n1)N(c1ccc(cc1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C13H9F3N2O2S/c1-8(20)18(12-17-10(6-19)7-21-12)11-4-2-9(3-5-11)13(14,15)16/h2-7H,1H3
• InChIKey: PZLQWLRSLIAFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-formyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-(4-formyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-(4-formyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD12913225
• PubChem SID: 164318588
• PubChem CID: 45792132

CALCULATED PROPERTIES

• Acid pKa: 19.325954
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3409173
• LogD (pH = 7.4): 3.3409173
• Log P: 3.3409173
• Molar Refractivity: 70.6687 cm^3
• Polarizability: 25.808481 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%