1-ethanoyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperazine-2-carboxylic acid

Systemtic Name: 1-ethanoyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperazine-2-carboxylic acid Openeye Name: 1-acetyl-4-[(E)-3-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]piperazine-2-carboxylic acid CAS Name: 1-acetyl-4-[(E)-3-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-2-piperazinecarboxylic acid IUPAC Name: 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid Traditional Name: 1-acetyl-4-[(E)-3-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]piperazine-2-carboxylic acid Formula: C25H27N3O6S MolecularWeight: 497.56338

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C=CC(=O)N3CCN(C(C3)C(=O)O)C(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)/C=C/C(=O)N3CCN(C(C3)C(=O)O)C(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C25H27N3O6S/c1-16(2)19-6-4-5-7-22(19)35-23-10-8-18(14-20(23)28(33)34)9-11-24(30)26-12-13-27(17(3)29)21(15-26)25(31)32/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,31,32)/b11-9+