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

• ChemBase ID: 233041
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: c1(nc(c2c(ccc(c2)C)C)cs1)NC(=O)CC#N
• Canonical SMILES: Cc1ccc(cc1c1csc(n1)NC(=O)CC#N)C
• InChI: InChI=1S/C14H13N3OS/c1-9-3-4-10(2)11(7-9)12-8-19-14(16-12)17-13(18)5-6-15/h3-4,7-8H,5H2,1-2H3,(H,16,17,18)
• InChIKey: DFLIYVZMECVMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654973
• PubChem SID: 164288951
• PubChem CID: 3324498

CALCULATED PROPERTIES

• Acid pKa: 8.918418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5639293
• LogD (pH = 7.4): 3.551153
• Log P: 3.5640948
• Molar Refractivity: 75.7727 cm^3
• Polarizability: 29.14893 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%