4-methoxycarbonyl-1-[2-[4-sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-2-carboxylic acid

Systemtic Name: 4-methoxycarbonyl-1-[2-[4-sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-2-carboxylic acid Openeye Name: 4-methoxycarbonyl-1-[2-[4-sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-2-carboxylic acid CAS Name: 1-[2-[4-mercapto-3-(trifluoromethyl)phenyl]-1-oxoprop-2-enyl]-4-methoxycarbonyl-2-piperazinecarboxylic acid IUPAC Name: 4-methoxycarbonyl-1-[2-[4-sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-2-carboxylic acid Traditional Name: 4-carbomethoxy-1-[2-[4-mercapto-3-(trifluoromethyl)phenyl]acryloyl]piperazine-2-carboxylic acid Formula: C17H17F3N2O5S MolecularWeight: 418.38749

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCN(C(C1)C(=O)O)C(=O)C(=C)C2=CC(=C(C=C2)S)C(F)(F)F

Isomeric SMILES

COC(=O)N1CCN(C(C1)C(=O)O)C(=O)C(=C)C2=CC(=C(C=C2)S)C(F)(F)F

InChI

InChI=1S/C17H17F3N2O5S/c1-9(10-3-4-13(28)11(7-10)17(18,19)20)14(23)22-6-5-21(16(26)27-2)8-12(22)15(24)25/h3-4,7,12,28H,1,5-6,8H2,2H3,(H,24,25)