[2-[[2-(2-azanyl-2-oxidanylidene-ethyl)sulfanylphenyl]amino]-2-oxidanylidene-ethyl] 3-methyl-2-nitro-benzoate

Systemtic Name: [2-[[2-(2-azanyl-2-oxidanylidene-ethyl)sulfanylphenyl]amino]-2-oxidanylidene-ethyl] 3-methyl-2-nitro-benzoate Openeye Name: [2-[2-(2-amino-2-oxo-ethyl)sulfanylanilino]-2-oxo-ethyl] 3-methyl-2-nitro-benzoate CAS Name: 3-methyl-2-nitrobenzoic acid [2-[2-[(2-amino-2-oxoethyl)thio]anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 3-methyl-2-nitrobenzoate Traditional Name: 3-methyl-2-nitro-benzoic acid [2-[2-[(2-amino-2-keto-ethyl)thio]anilino]-2-keto-ethyl] ester Formula: C18H17N3O6S MolecularWeight: 403.40908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1[N+](=O)[O-])C(=O)OCC(=O)NC2=CC=CC=C2SCC(=O)N

Isomeric SMILES

CC1=CC=CC(=C1[N+](=O)[O-])C(=O)OCC(=O)NC2=CC=CC=C2SCC(=O)N

InChI

InChI=1S/C18H17N3O6S/c1-11-5-4-6-12(17(11)21(25)26)18(24)27-9-16(23)20-13-7-2-3-8-14(13)28-10-15(19)22/h2-8H,9-10H2,1H3,(H2,19,22)(H,20,23)