methyl 1-ethanoyl-4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylate

Systemtic Name: methyl 1-ethanoyl-4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylate Openeye Name: methyl 1-acetyl-4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylate CAS Name: 1-acetyl-4-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-2-piperazinecarboxylic acid methyl ester IUPAC Name: methyl 1-acetyl-4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-2-carboxylate Traditional Name: 1-acetyl-4-[2-(4-mercapto-3-nitro-phenyl)acryloyl]piperazine-2-carboxylic acid methyl ester Formula: C17H19N3O6S MolecularWeight: 393.41426

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1C(=O)OC)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CC(=O)N1CCN(CC1C(=O)OC)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C17H19N3O6S/c1-10(12-4-5-15(27)13(8-12)20(24)25)16(22)18-6-7-19(11(2)21)14(9-18)17(23)26-3/h4-5,8,14,27H,1,6-7,9H2,2-3H3