(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate CAS Name: 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]benzoic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate Traditional Name: 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]benzoic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C20H14F3N3O5S MolecularWeight: 465.40247

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C(C#N)C(=O)COC(=O)C1=CC=CC=C1SC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CC(=N)C(C#N)C(=O)COC(=O)C1=CC=CC=C1SC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C20H14F3N3O5S/c1-11(25)14(9-24)16(27)10-31-19(28)13-4-2-3-5-17(13)32-18-7-6-12(20(21,22)23)8-15(18)26(29)30/h2-8,14,25H,10H2,1H3