[1-[(2-methoxy-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate

Systemtic Name: [1-[(2-methoxy-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate Openeye Name: [2-(2-methoxy-5-nitro-anilino)-1-methyl-2-oxo-ethyl] 2-(4-bromo-2,5-dimethyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2,5-dimethylphenyl)thio]acetic acid [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2,5-dimethyl-phenyl)thio]acetic acid [2-keto-2-(2-methoxy-5-nitro-anilino)-1-methyl-ethyl] ester Formula: C20H21BrN2O6S MolecularWeight: 497.35954

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Br)C)SCC(=O)OC(C)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])OC

Isomeric SMILES

CC1=CC(=C(C=C1Br)C)SCC(=O)OC(C)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])OC

InChI

InChI=1S/C20H21BrN2O6S/c1-11-8-18(12(2)7-15(11)21)30-10-19(24)29-13(3)20(25)22-16-9-14(23(26)27)5-6-17(16)28-4/h5-9,13H,10H2,1-4H3,(H,22,25)