methyl 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanyl-3-nitro-benzoate

Systemtic Name: methyl 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanyl-3-nitro-benzoate Openeye Name: methyl 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-3-nitro-benzoate CAS Name: 4-[[2-[4-(2,5-dimethylphenyl)-1-piperazinyl]-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzoate Traditional Name: 4-[[2-[4-(2,5-dimethylphenyl)piperazino]-2-keto-ethyl]thio]-3-nitro-benzoic acid methyl ester Formula: C22H25N3O5S MolecularWeight: 443.516

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CSC3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CSC3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5S/c1-15-4-5-16(2)18(12-15)23-8-10-24(11-9-23)21(26)14-31-20-7-6-17(22(27)30-3)13-19(20)25(28)29/h4-7,12-13H,8-11,14H2,1-3H3