[4-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-2-ethoxy-6-(phenylsulfanylmethyl)phenyl] benzoate

Systemtic Name: [4-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-2-ethoxy-6-(phenylsulfanylmethyl)phenyl] benzoate Openeye Name: [4-[(E)-3-amino-2-cyano-3-oxo-prop-1-enyl]-2-ethoxy-6-(phenylsulfanylmethyl)phenyl] benzoate CAS Name: benzoic acid [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-[(phenylthio)methyl]phenyl] ester IUPAC Name: [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-(phenylsulfanylmethyl)phenyl] benzoate Traditional Name: benzoic acid [4-[(E)-3-amino-2-cyano-3-keto-prop-1-enyl]-2-ethoxy-6-[(phenylthio)methyl]phenyl] ester Formula: C26H22N2O4S MolecularWeight: 458.52888

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=CC(=C1OC(=O)C2=CC=CC=C2)CSC3=CC=CC=C3)C=C(C#N)C(=O)N

Isomeric SMILES

CCOC1=CC(=CC(=C1OC(=O)C2=CC=CC=C2)CSC3=CC=CC=C3)/C=C(\C#N)/C(=O)N

InChI

InChI=1S/C26H22N2O4S/c1-2-31-23-15-18(13-20(16-27)25(28)29)14-21(17-33-22-11-7-4-8-12-22)24(23)32-26(30)19-9-5-3-6-10-19/h3-15H,2,17H2,1H3,(H2,28,29)/b20-13+