[(2R)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-dithian-2-yl)benzoate

Systemtic Name: [(2R)-1-[(2-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(1,3-dithian-2-yl)benzoate Openeye Name: [(1R)-2-(2-cyanoanilino)-1-methyl-2-oxo-ethyl] 4-(1,3-dithian-2-yl)benzoate CAS Name: 4-(1,3-dithian-2-yl)benzoic acid [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate Traditional Name: 4-(1,3-dithian-2-yl)benzoic acid [(1R)-2-(2-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C21H20N2O3S2 MolecularWeight: 412.5251

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1C#N)OC(=O)C2=CC=C(C=C2)C3SCCCS3

Isomeric SMILES

C[C@H](C(=O)NC1=CC=CC=C1C#N)OC(=O)C2=CC=C(C=C2)C3SCCCS3

InChI

InChI=1S/C21H20N2O3S2/c1-14(19(24)23-18-6-3-2-5-17(18)13-22)26-20(25)15-7-9-16(10-8-15)21-27-11-4-12-28-21/h2-3,5-10,14,21H,4,11-12H2,1H3,(H,23,24)/t14-/m1/s1