2-cyano-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 233047
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: c1(nc(c2cc(c(cc2C)C)C)cs1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C15H15N3OS/c1-9-6-11(3)12(7-10(9)2)13-8-20-15(17-13)18-14(19)4-5-16/h6-8H,4H2,1-3H3,(H,17,18,19)
• InChIKey: NWUVZUGPKNSVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-cyano-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-cyano-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD06654978
• PubChem SID: 164288957
• PubChem CID: 3764707

CALCULATED PROPERTIES

• Acid pKa: 8.918419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0773506
• LogD (pH = 7.4): 4.0645742
• Log P: 4.077516
• Molar Refractivity: 80.8139 cm^3
• Polarizability: 30.91142 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%