methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanyl-3-nitro-benzoate

Systemtic Name: methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanyl-3-nitro-benzoate Openeye Name: methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-3-nitro-benzoate CAS Name: 4-[[2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzoate Traditional Name: 4-[[2-keto-2-[4-(2-methoxyphenyl)piperazino]ethyl]thio]-3-nitro-benzoic acid methyl ester Formula: C21H23N3O6S MolecularWeight: 445.48882

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2CCN(CC2)C(=O)CSC3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=CC=C1N2CCN(CC2)C(=O)CSC3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O6S/c1-29-18-6-4-3-5-16(18)22-9-11-23(12-10-22)20(25)14-31-19-8-7-15(21(26)30-2)13-17(19)24(27)28/h3-8,13H,9-12,14H2,1-2H3