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

Systemtic Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 4-chloranyl-3-nitro-benzoate Openeye Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-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] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-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=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

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

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)11-2-3-13(19)14(6-11)22(25)26/h2-8H,9H2,1H3