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

Systemtic Name: [1-[(4-methoxy-2-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-dithian-2-yl)benzoate Openeye Name: [2-(4-methoxy-2-nitro-anilino)-1-methyl-2-oxo-ethyl] 4-(1,3-dithian-2-yl)benzoate CAS Name: 4-(1,3-dithian-2-yl)benzoic acid [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate Traditional Name: 4-(1,3-dithian-2-yl)benzoic acid [2-keto-2-(4-methoxy-2-nitro-anilino)-1-methyl-ethyl] ester Formula: C21H22N2O6S2 MolecularWeight: 462.53918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=C(C=C1)OC)[N+](=O)[O-])OC(=O)C2=CC=C(C=C2)C3SCCCS3

Isomeric SMILES

CC(C(=O)NC1=C(C=C(C=C1)OC)[N+](=O)[O-])OC(=O)C2=CC=C(C=C2)C3SCCCS3

InChI

InChI=1S/C21H22N2O6S2/c1-13(19(24)22-17-9-8-16(28-2)12-18(17)23(26)27)29-20(25)14-4-6-15(7-5-14)21-30-10-3-11-31-21/h4-9,12-13,21H,3,10-11H2,1-2H3,(H,22,24)