[2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid [2-oxo-2-(4-phenyl-1-piperazinyl)ethyl] ester IUPAC Name: [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid [2-keto-2-(4-phenylpiperazino)ethyl] ester Formula: C22H22N6O5S MolecularWeight: 482.51228

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H22N6O5S/c1-25-15-23-24-22(25)34-19-8-7-16(13-18(19)28(31)32)21(30)33-14-20(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3