[(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoate

Systemtic Name: [(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: [(E)-4-amino-3-cyano-2-oxo-pent-3-enyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(1-oxido-2-pyridin-1-iumyl)thio]acetic acid [(E)-4-amino-3-cyano-2-oxopent-3-enyl] ester IUPAC Name: [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(1-oxidopyridin-1-ium-2-yl)thio]acetic acid [(E)-4-amino-3-cyano-2-keto-pent-3-enyl] ester Formula: C13H13N3O4S MolecularWeight: 307.32502

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C#N)C(=O)COC(=O)CSC1=CC=CC=[N+]1[O-])N

Isomeric SMILES

C/C(=C(/C#N)\C(=O)COC(=O)CSC1=CC=CC=[N+]1[O-])/N

InChI

InChI=1S/C13H13N3O4S/c1-9(15)10(6-14)11(17)7-20-13(18)8-21-12-4-2-3-5-16(12)19/h2-5H,7-8,15H2,1H3/b10-9+