[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1R)-2-(1,3-benzodioxol-5-ylamino)-2-keto-1-methyl-ethyl] ester Formula: C18H16N2O7S MolecularWeight: 404.39384

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-]

InChI

InChI=1S/C18H16N2O7S/c1-10(17(21)19-12-4-5-14-15(8-12)26-9-25-14)27-18(22)11-3-6-16(28-2)13(7-11)20(23)24/h3-8,10H,9H2,1-2H3,(H,19,21)/t10-/m1/s1