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

Systemtic Name: 4-methoxycarbonyl-1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylic acid Openeye Name: 4-methoxycarbonyl-1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylic acid CAS Name: 1-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-4-methoxycarbonyl-2-piperazinecarboxylic acid IUPAC Name: 4-methoxycarbonyl-1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-2-carboxylic acid Traditional Name: 4-carbomethoxy-1-[2-(4-mercapto-3-nitro-phenyl)acryloyl]piperazine-2-carboxylic acid Formula: C16H17N3O7S MolecularWeight: 395.38708

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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)[N+](=O)[O-]

Isomeric SMILES

COC(=O)N1CCN(C(C1)C(=O)O)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C16H17N3O7S/c1-9(10-3-4-13(27)11(7-10)19(24)25)14(20)18-6-5-17(16(23)26-2)8-12(18)15(21)22/h3-4,7,12,27H,1,5-6,8H2,2H3,(H,21,22)