1-methyl-5-[(E)-2-[5-nitro-2-(phenylmethylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine

Systemtic Name: 1-methyl-5-[(E)-2-[5-nitro-2-(phenylmethylsulfanyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine Openeye Name: 5-[(E)-2-(2-benzylsulfanyl-5-nitro-phenyl)vinyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine CAS Name: 1-methyl-5-[(E)-2-[5-nitro-2-(phenylmethylthio)phenyl]ethenyl]-2,3-dihydro-1,4-benzodiazepine IUPAC Name: 5-[(E)-2-(2-benzylsulfanyl-5-nitrophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine Traditional Name: 5-[(E)-2-[2-(benzylthio)-5-nitro-phenyl]vinyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine Formula: C25H23N3O2S MolecularWeight: 429.53402

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN=C(C2=CC=CC=C21)C=CC3=C(C=CC(=C3)[N+](=O)[O-])SCC4=CC=CC=C4

Isomeric SMILES

CN1CCN=C(C2=CC=CC=C21)/C=C/C3=C(C=CC(=C3)[N+](=O)[O-])SCC4=CC=CC=C4

InChI

InChI=1S/C25H23N3O2S/c1-27-16-15-26-23(22-9-5-6-10-24(22)27)13-11-20-17-21(28(29)30)12-14-25(20)31-18-19-7-3-2-4-8-19/h2-14,17H,15-16,18H2,1H3/b13-11+