[(3R)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate

Systemtic Name: [(3R)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate Openeye Name: [(3R)-3-cyano-4-imino-2-oxo-pentyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate CAS Name: 3-[[(2,4-dimethylphenyl)thio]methyl]benzoic acid [(3R)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3R)-3-cyano-4-imino-2-oxopentyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate Traditional Name: 3-[[(2,4-dimethylphenyl)thio]methyl]benzoic acid [(3R)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C22H22N2O3S MolecularWeight: 394.48668

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)SCC2=CC=CC(=C2)C(=O)OCC(=O)C(C#N)C(=N)C)C

Isomeric SMILES

CC1=CC(=C(C=C1)SCC2=CC=CC(=C2)C(=O)OCC(=O)[C@@H](C#N)C(=N)C)C

InChI

InChI=1S/C22H22N2O3S/c1-14-7-8-21(15(2)9-14)28-13-17-5-4-6-18(10-17)22(26)27-12-20(25)19(11-23)16(3)24/h4-10,19,24H,12-13H2,1-3H3/t19-/m0/s1