[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 2-chloranyl-5-nitro-benzoate

Systemtic Name: [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 2-chloranyl-5-nitro-benzoate Openeye Name: [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 2-chloro-5-nitro-benzoate CAS Name: 2-chloro-5-nitrobenzoic acid [6-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester IUPAC Name: [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate Traditional Name: 2-chloro-5-nitro-benzoic acid [6-[[(4,6-dimethylpyrimidin-2-yl)thio]methyl]-4-keto-pyran-3-yl] ester Formula: C19H14ClN3O6S MolecularWeight: 447.84896

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC(=O)C(=CO2)OC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC(=O)C(=CO2)OC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)C

InChI

InChI=1S/C19H14ClN3O6S/c1-10-5-11(2)22-19(21-10)30-9-13-7-16(24)17(8-28-13)29-18(25)14-6-12(23(26)27)3-4-15(14)20/h3-8H,9H2,1-2H3