(2E)-3-ethoxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

• ChemBase ID: 248963
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: n1c(/C(=C/OCC)/C#N)scc1c1ccccc1
• Canonical SMILES: CCO/C=C(/c1scc(n1)c1ccccc1)\C#N
• InChI: InChI=1S/C14H12N2OS/c1-2-17-9-12(8-15)14-16-13(10-18-14)11-6-4-3-5-7-11/h3-7,9-10H,2H2,1H3/b12-9+
• InChIKey: WZYQNBCELHBVJK-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-ethoxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-ethoxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• Synonyms: (2E)-3-ethoxy-2-(4-phenyl-1,3-thiazol-2-yl)acrylonitrile

Database IDs

• MDL Number: MFCD06655599
• PubChem SID: 164304873
• PubChem CID: 6235477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.374286
• LogD (pH = 7.4): 3.374287
• Log P: 3.374287
• Molar Refractivity: 71.6501 cm^3
• Polarizability: 28.63108 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.303

Product Information

• Purity: 95%