[1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]-4-oxidanyl-piperidin-3-yl]methyl ethanoate

Systemtic Name: [1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]-4-oxidanyl-piperidin-3-yl]methyl ethanoate Openeye Name: [4-hydroxy-1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]-3-piperidyl]methyl acetate CAS Name: acetic acid [4-hydroxy-1-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-3-piperidinyl]methyl ester IUPAC Name: [4-hydroxy-1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl acetate Traditional Name: acetic acid [4-hydroxy-1-[2-(4-mercapto-3-nitro-phenyl)acryloyl]-3-piperidyl]methyl ester Formula: C17H20N2O6S MolecularWeight: 380.4155

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1CN(CCC1O)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CC(=O)OCC1CN(CCC1O)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C17H20N2O6S/c1-10(12-3-4-16(26)14(7-12)19(23)24)17(22)18-6-5-15(21)13(8-18)9-25-11(2)20/h3-4,7,13,15,21,26H,1,5-6,8-9H2,2H3