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

• ChemBase ID: 248912
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: c1(nc(cs1)c1ccccc1)/C(=C(/OCC)\C)/C#N
• Canonical SMILES: CCO/C(=C(/c1scc(n1)c1ccccc1)\C#N)/C
• InChI: InChI=1S/C15H14N2OS/c1-3-18-11(2)13(9-16)15-17-14(10-19-15)12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3/b13-11+
• InChIKey: ZAJATULHJHVFFM-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655593
• PubChem SID: 164304822
• PubChem CID: 6235476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4466252
• LogD (pH = 7.4): 3.4466262
• Log P: 3.4466262
• Molar Refractivity: 77.4692 cm^3
• Polarizability: 30.475674 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.612

Product Information

• Purity: 95%