[2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-(3-methylsulfanylanilino)-2-oxo-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-[3-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(3-methylsulfanylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-keto-2-[3-(methylthio)anilino]ethyl] ester Formula: C20H21N3O5S MolecularWeight: 415.46284

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3

InChI

InChI=1S/C20H21N3O5S/c1-29-16-6-4-5-14(11-16)21-19(24)13-28-20(25)17-12-15(23(26)27)7-8-18(17)22-9-2-3-10-22/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,24)