2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanylbenzoic acid

Systemtic Name: 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]sulfanylbenzoic acid Openeye Name: 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanylbenzoic acid CAS Name: 2-[[2-[4-(4-nitrophenyl)-1-piperazinyl]-2-oxoethyl]thio]benzoic acid IUPAC Name: 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylbenzoic acid Traditional Name: 2-[[2-keto-2-[4-(4-nitrophenyl)piperazino]ethyl]thio]benzoic acid Formula: C19H19N3O5S MolecularWeight: 401.43626

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CSC3=CC=CC=C3C(=O)O

Isomeric SMILES

C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CSC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C19H19N3O5S/c23-18(13-28-17-4-2-1-3-16(17)19(24)25)21-11-9-20(10-12-21)14-5-7-15(8-6-14)22(26)27/h1-8H,9-13H2,(H,24,25)