[2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-dithian-2-yl)benzoate

Systemtic Name: [2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-dithian-2-yl)benzoate Openeye Name: [2-[N-(cyanomethyl)anilino]-2-oxo-ethyl] 4-(1,3-dithian-2-yl)benzoate CAS Name: 4-(1,3-dithian-2-yl)benzoic acid [2-[N-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate Traditional Name: 4-(1,3-dithian-2-yl)benzoic acid [2-[N-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C21H20N2O3S2 MolecularWeight: 412.5251

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Descriptors Computed from Structure

Canonical SMILES:

C1CSC(SC1)C2=CC=C(C=C2)C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3

Isomeric SMILES

C1CSC(SC1)C2=CC=C(C=C2)C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3

InChI

InChI=1S/C21H20N2O3S2/c22-11-12-23(18-5-2-1-3-6-18)19(24)15-26-20(25)16-7-9-17(10-8-16)21-27-13-4-14-28-21/h1-3,5-10,21H,4,12-15H2