[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxidanylidene-propyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxidanylidene-propyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxo-propyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [3-cyano-3-(1,3-dimethyl-2-benzimidazolylidene)-2-oxopropyl] ester IUPAC Name: [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-keto-propyl] ester Formula: C21H18N4O5S MolecularWeight: 438.45642

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2N(C1=C(C#N)C(=O)COC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-])C

Isomeric SMILES

CN1C2=CC=CC=C2N(C1=C(C#N)C(=O)COC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-])C

InChI

InChI=1S/C21H18N4O5S/c1-23-15-6-4-5-7-16(15)24(2)20(23)14(11-22)18(26)12-30-21(27)13-8-9-19(31-3)17(10-13)25(28)29/h4-10H,12H2,1-3H3