4-[(6S)-5-(2-methoxyethoxycarbonyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]-2-nitro-phenolate

Systemtic Name: 4-[(6S)-5-(2-methoxyethoxycarbonyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]-2-nitro-phenolate Openeye Name: 4-[(6S)-5-(2-methoxyethoxycarbonyl)-4-methyl-3-(m-tolyl)-2-thioxo-1,6-dihydropyrimidin-6-yl]-2-nitro-phenolate CAS Name: 4-[(6S)-5-[2-methoxyethoxy(oxo)methyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]-2-nitrophenolate IUPAC Name: 4-[(6S)-5-(2-methoxyethoxycarbonyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]-2-nitrophenolate Traditional Name: 4-[(6S)-5-(2-methoxyethoxycarbonyl)-4-methyl-3-(m-tolyl)-2-thioxo-1,6-dihydropyrimidin-6-yl]-2-nitro-phenolate Formula: C22H22N3O6S- MolecularWeight: 456.49158

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2C(=C(C(NC2=S)C3=CC(=C(C=C3)[O-])[N+](=O)[O-])C(=O)OCCOC)C

Isomeric SMILES

CC1=CC(=CC=C1)N2C(=C([C@@H](NC2=S)C3=CC(=C(C=C3)[O-])[N+](=O)[O-])C(=O)OCCOC)C

InChI

InChI=1S/C22H23N3O6S/c1-13-5-4-6-16(11-13)24-14(2)19(21(27)31-10-9-30-3)20(23-22(24)32)15-7-8-18(26)17(12-15)25(28)29/h4-8,11-12,20,26H,9-10H2,1-3H3,(H,23,32)/p-1/t20-/m0/s1