ethanedioic acid; 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-ethanone

Systemtic Name: ethanedioic acid; 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-ethanone Openeye Name: 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-ethanone; oxalic acid CAS Name: 1-(4-methyl-1-piperazinyl)-2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]ethanone; oxalic acid IUPAC Name: 1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone; oxalic acid Traditional Name: 1-(4-methylpiperazino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]ethanone; oxalic acid Formula: C16H18F3N3O7S MolecularWeight: 453.39023

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C(=O)CSC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CN1CCN(CC1)C(=O)CSC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C14H16F3N3O3S.C2H2O4/c1-18-4-6-19(7-5-18)13(21)9-24-12-3-2-10(14(15,16)17)8-11(12)20(22)23;3-1(4)2(5)6/h2-3,8H,4-7,9H2,1H3;(H,3,4)(H,5,6)