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

• ChemBase ID: 233044
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: c1(nc(cs1)c1ccc(cc1)CC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1ccc(cc1)CC
• InChI: InChI=1S/C14H13N3OS/c1-2-10-3-5-11(6-4-10)12-9-19-14(16-12)17-13(18)7-8-15/h3-6,9H,2,7H2,1H3,(H,16,17,18)
• InChIKey: PUGUZEMBITVCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03389928
• PubChem SID: 164288954
• PubChem CID: 4404983

CALCULATED PROPERTIES

• Acid pKa: 8.918425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4950767
• LogD (pH = 7.4): 3.4823003
• Log P: 3.495242
• Molar Refractivity: 75.3325 cm^3
• Polarizability: 29.224773 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.796

Product Information

• Purity: 95%