3-[4-[3-(4-ethanoylpiperazin-1-yl)-3-oxidanylidene-prop-1-en-2-yl]-2-nitro-phenyl]sulfanylbenzoic acid

Systemtic Name: 3-[4-[3-(4-ethanoylpiperazin-1-yl)-3-oxidanylidene-prop-1-en-2-yl]-2-nitro-phenyl]sulfanylbenzoic acid Openeye Name: 3-[4-[1-(4-acetylpiperazine-1-carbonyl)vinyl]-2-nitro-phenyl]sulfanylbenzoic acid CAS Name: 3-[[4-[3-(4-acetyl-1-piperazinyl)-3-oxoprop-1-en-2-yl]-2-nitrophenyl]thio]benzoic acid IUPAC Name: 3-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-nitrophenyl]sulfanylbenzoic acid Traditional Name: 3-[[4-[1-(4-acetylpiperazine-1-carbonyl)vinyl]-2-nitro-phenyl]thio]benzoic acid Formula: C22H21N3O6S MolecularWeight: 455.48364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1)C(=O)C(=C)C2=CC(=C(C=C2)SC3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(=O)N1CCN(CC1)C(=O)C(=C)C2=CC(=C(C=C2)SC3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C22H21N3O6S/c1-14(21(27)24-10-8-23(9-11-24)15(2)26)16-6-7-20(19(13-16)25(30)31)32-18-5-3-4-17(12-18)22(28)29/h3-7,12-13H,1,8-11H2,2H3,(H,28,29)