[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxidanylidene-propyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [(3R)-3-cyano-3-(4-methylthiazol-2-yl)-2-oxo-propyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [(3R)-3-cyano-3-(4-methyl-2-thiazolyl)-2-oxopropyl] ester IUPAC Name: [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [(3R)-3-cyano-2-keto-3-(4-methylthiazol-2-yl)propyl] ester Formula: C17H16N4O5S MolecularWeight: 388.39774

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)C(C#N)C(=O)COC(=O)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=N1)[C@H](C#N)C(=O)COC(=O)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]

InChI

InChI=1S/C17H16N4O5S/c1-10-9-27-16(19-10)12(7-18)15(22)8-26-17(23)11-4-5-13(20(2)3)14(6-11)21(24)25/h4-6,9,12H,8H2,1-3H3/t12-/m1/s1