ethanedioic acid; [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone

Systemtic Name: ethanedioic acid; [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone Openeye Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone; oxalic acid CAS Name: [4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]-(4-nitrophenyl)methanone; oxalic acid IUPAC Name: [4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone; oxalic acid Traditional Name: [4-[4-(methylthio)benzyl]piperazino]-(4-nitrophenyl)methanone; oxalic acid Formula: C21H23N3O7S MolecularWeight: 461.48822

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CSC1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C19H21N3O3S.C2H2O4/c1-26-18-8-2-15(3-9-18)14-20-10-12-21(13-11-20)19(23)16-4-6-17(7-5-16)22(24)25;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6)