propan-2-yl 4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylate

Systemtic Name: propan-2-yl 4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylate Openeye Name: isopropyl 4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylate CAS Name: 4-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-2-piperazinecarboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-2-carboxylate Traditional Name: 4-[2-(4-mercapto-3-nitro-phenyl)acryloyl]piperazine-2-carboxylic acid isopropyl ester Formula: C17H21N3O5S MolecularWeight: 379.43074

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1CN(CCN1)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CC(C)OC(=O)C1CN(CCN1)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C17H21N3O5S/c1-10(2)25-17(22)13-9-19(7-6-18-13)16(21)11(3)12-4-5-15(26)14(8-12)20(23)24/h4-5,8,10,13,18,26H,3,6-7,9H2,1-2H3