[2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1H-benzimidazol-2-ylsulfanyl)butanoate

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1H-benzimidazol-2-ylsulfanyl)butanoate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] 4-(1H-benzimidazol-2-ylsulfanyl)butanoate CAS Name: 4-(1H-benzimidazol-2-ylthio)butanoic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(1H-benzimidazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1H-benzimidazol-2-ylthio)butyric acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C20H17N5O5S MolecularWeight: 439.44448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=N2)SCCCC(=O)OCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])C#N

Isomeric SMILES

C1=CC=C2C(=C1)NC(=N2)SCCCC(=O)OCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])C#N

InChI

InChI=1S/C20H17N5O5S/c21-11-13-10-14(25(28)29)7-8-15(13)22-18(26)12-30-19(27)6-3-9-31-20-23-16-4-1-2-5-17(16)24-20/h1-2,4-5,7-8,10H,3,6,9,12H2,(H,22,26)(H,23,24)