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

Systemtic Name: 4-methoxycarbonyl-1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperazine-2-carboxylic acid Openeye Name: 1-[2-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]-4-methoxycarbonyl-piperazine-2-carboxylic acid CAS Name: 4-methoxycarbonyl-1-[2-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-2-piperazinecarboxylic acid IUPAC Name: 4-methoxycarbonyl-1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid Traditional Name: 4-carbomethoxy-1-[2-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]piperazine-2-carboxylic acid Formula: C25H27N3O7S MolecularWeight: 513.56278

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCN(CC3C(=O)O)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCN(CC3C(=O)O)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C25H27N3O7S/c1-15(2)18-7-5-6-8-21(18)36-22-10-9-17(13-19(22)28(33)34)16(3)23(29)27-12-11-26(25(32)35-4)14-20(27)24(30)31/h5-10,13,15,20H,3,11-12,14H2,1-2,4H3,(H,30,31)