[(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 5-nitro-2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]benzoate

Systemtic Name: [(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 5-nitro-2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]benzoate Openeye Name: [(E)-4-amino-3-cyano-2-oxo-pent-3-enyl] 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanyl-benzoate CAS Name: 5-nitro-2-[(1-phenyl-5-tetrazolyl)thio]benzoic acid [(E)-4-amino-3-cyano-2-oxopent-3-enyl] ester IUPAC Name: [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate Traditional Name: 5-nitro-2-[(1-phenyltetrazol-5-yl)thio]benzoic acid [(E)-4-amino-3-cyano-2-keto-pent-3-enyl] ester Formula: C20H15N7O5S MolecularWeight: 465.442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C#N)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=NN=NN2C3=CC=CC=C3)N

Isomeric SMILES

C/C(=C(/C#N)\C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=NN=NN2C3=CC=CC=C3)/N

InChI

InChI=1S/C20H15N7O5S/c1-12(22)16(10-21)17(28)11-32-19(29)15-9-14(27(30)31)7-8-18(15)33-20-23-24-25-26(20)13-5-3-2-4-6-13/h2-9H,11,22H2,1H3/b16-12+