S-[2-[[1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate

Systemtic Name: S-[2-[[1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[2-(4-methylpiperazin-1-yl)-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[1-(4-methyl-1-piperazinyl)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[2-keto-2-(4-methylpiperazino)-1-(4-nitrobenzyl)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C27H35N5O5S MolecularWeight: 541.6623

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C

Isomeric SMILES

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C

InChI

InChI=1S/C27H35N5O5S/c1-21(33)38-19-18-31(13-12-22-6-4-3-5-7-22)27(35)28-25(26(34)30-16-14-29(2)15-17-30)20-23-8-10-24(11-9-23)32(36)37/h3-11,25H,12-20H2,1-2H3,(H,28,35)