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

Systemtic Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 2-chloranyl-5-nitro-benzoate Openeye Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 2-chloro-5-nitro-benzoate CAS Name: 2-chloro-5-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester IUPAC Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate Traditional Name: 2-chloro-5-nitro-benzoic acid [4-keto-6-[[(4-methylpyrimidin-2-yl)thio]methyl]pyran-3-yl] ester Formula: C18H12ClN3O6S MolecularWeight: 433.82238

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C18H12ClN3O6S/c1-10-4-5-20-18(21-10)29-9-12-7-15(23)16(8-27-12)28-17(24)13-6-11(22(25)26)2-3-14(13)19/h2-8H,9H2,1H3