(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 2-[2-(cyclooctylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 2-[2-(cyclooctylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) 2-[2-(cyclooctylamino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(cyclooctylamino)-2-oxoethyl]thio]benzoic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(cyclooctylamino)-2-keto-ethyl]thio]benzoic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C23H29N3O4S MolecularWeight: 443.55906

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C(C#N)C(=O)COC(=O)C1=CC=CC=C1SCC(=O)NC2CCCCCCC2

Isomeric SMILES

CC(=N)C(C#N)C(=O)COC(=O)C1=CC=CC=C1SCC(=O)NC2CCCCCCC2

InChI

InChI=1S/C23H29N3O4S/c1-16(25)19(13-24)20(27)14-30-23(29)18-11-7-8-12-21(18)31-15-22(28)26-17-9-5-3-2-4-6-10-17/h7-8,11-12,17,19,25H,2-6,9-10,14-15H2,1H3,(H,26,28)