[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C22H23N3O6S MolecularWeight: 457.49952

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3)SC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3)SC

InChI

InChI=1S/C22H23N3O6S/c1-14(26)23-18-11-15(5-8-21(18)32-2)20(27)13-31-22(28)17-12-16(25(29)30)6-7-19(17)24-9-3-4-10-24/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,23,26)