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

Systemtic Name: [(2R)-1-[(4-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1R)-2-(4-cyanoanilino)-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1R)-2-(4-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C18H15N3O5S MolecularWeight: 385.3938

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C#N)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC1=CC=C(C=C1)C#N)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C18H15N3O5S/c1-11(17(22)20-14-6-3-12(10-19)4-7-14)26-18(23)13-5-8-16(27-2)15(9-13)21(24)25/h3-9,11H,1-2H3,(H,20,22)/t11-/m1/s1