[2-[(4-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-dithian-2-yl)benzoate

Systemtic Name: [2-[(4-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-dithian-2-yl)benzoate Openeye Name: [2-(4-methyl-3-nitro-anilino)-2-oxo-ethyl] 4-(1,3-dithian-2-yl)benzoate CAS Name: 4-(1,3-dithian-2-yl)benzoic acid [2-(4-methyl-3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate Traditional Name: 4-(1,3-dithian-2-yl)benzoic acid [2-keto-2-(4-methyl-3-nitro-anilino)ethyl] ester Formula: C20H20N2O5S2 MolecularWeight: 432.5132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC=C(C=C2)C3SCCCS3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC=C(C=C2)C3SCCCS3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N2O5S2/c1-13-3-8-16(11-17(13)22(25)26)21-18(23)12-27-19(24)14-4-6-15(7-5-14)20-28-9-2-10-29-20/h3-8,11,20H,2,9-10,12H2,1H3,(H,21,23)