[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxidanylidene-propyl] 2-(2,5-dimethylphenyl)sulfanylethanoate

Systemtic Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxidanylidene-propyl] 2-(2,5-dimethylphenyl)sulfanylethanoate Openeye Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxo-propyl] 2-(2,5-dimethylphenyl)sulfanylacetate CAS Name: 2-[(2,5-dimethylphenyl)thio]acetic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] ester IUPAC Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(2,5-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(2,5-dimethylphenyl)thio]acetic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-keto-propyl] ester Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)SCC(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2

Isomeric SMILES

CC1=CC(=C(C=C1)C)SCC(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2

InChI

InChI=1S/C21H19N3O3S/c1-13-7-8-14(2)19(9-13)28-12-20(26)27-11-18(25)15(10-22)21-23-16-5-3-4-6-17(16)24-21/h3-9,15H,11-12H2,1-2H3,(H,23,24)