[(2S)-1-[(3-fluoranyl-4-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-[(3-fluoranyl-4-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1S)-2-(3-fluoro-4-methyl-anilino)-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1S)-2-(3-fluoro-4-methyl-anilino)-2-keto-1-methyl-ethyl] ester Formula: C18H17FN2O5S MolecularWeight: 392.401383

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])F

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])F

InChI

InChI=1S/C18H17FN2O5S/c1-10-4-6-13(9-14(10)19)20-17(22)11(2)26-18(23)12-5-7-16(27-3)15(8-12)21(24)25/h4-9,11H,1-3H3,(H,20,22)/t11-/m0/s1