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

• ChemBase ID: 233043
• Molecular Formular: C14H13N3O3S
• Molecular Mass: 303.33632
• Monoisotopic Mass: 303.06776229
• SMILES: n1c(NC(=O)CC#N)scc1c1c(cc(cc1)OC)OC
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C14H13N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-21-14(16-11)17-13(18)5-6-15/h3-4,7-8H,5H2,1-2H3,(H,16,17,18)
• InChIKey: RJZKXDSMRGEGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660688
• PubChem SID: 164288953
• PubChem CID: 4356366

CALCULATED PROPERTIES

• Acid pKa: 8.918355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.221744
• LogD (pH = 7.4): 2.2089658
• Log P: 2.2219095
• Molar Refractivity: 78.6167 cm^3
• Polarizability: 30.690681 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.292

Product Information

• Purity: 95%