[2-[(2-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[(2-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(2-methylsulfanylanilino)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-[2-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-keto-2-[2-(methylthio)anilino]ethyl] ester Formula: C20H21N3O5S MolecularWeight: 415.46284

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CSC1=CC=CC=C1NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O5S/c1-29-18-7-3-2-6-15(18)21-19(24)13-28-20(25)14-8-9-16(17(12-14)23(26)27)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,21,24)