3-[5-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-3-methoxy-2-oxidanyl-phenyl]sulfanylpropanoate

Systemtic Name: 3-[5-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-3-methoxy-2-oxidanyl-phenyl]sulfanylpropanoate Openeye Name: 3-[5-[(E)-3-amino-2-cyano-3-oxo-prop-1-enyl]-2-hydroxy-3-methoxy-phenyl]sulfanylpropanoate CAS Name: 3-[[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]thio]propanoate IUPAC Name: 3-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]sulfanylpropanoate Traditional Name: 3-[[5-[(E)-3-amino-2-cyano-3-keto-prop-1-enyl]-2-hydroxy-3-methoxy-phenyl]thio]propionate Formula: C14H13N2O5S- MolecularWeight: 321.32842

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C=C(C#N)C(=O)N)SCCC(=O)[O-])O

Isomeric SMILES

COC1=C(C(=CC(=C1)/C=C(\C#N)/C(=O)N)SCCC(=O)[O-])O

InChI

InChI=1S/C14H14N2O5S/c1-21-10-5-8(4-9(7-15)14(16)20)6-11(13(10)19)22-3-2-12(17)18/h4-6,19H,2-3H2,1H3,(H2,16,20)(H,17,18)/p-1/b9-4+