4-(2-chloranyl-3-nitro-phenyl)-6-methyl-3-(2-methylpropanoyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid

Systemtic Name: 4-(2-chloranyl-3-nitro-phenyl)-6-methyl-3-(2-methylpropanoyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid Openeye Name: 4-(2-chloro-3-nitro-phenyl)-6-methyl-3-(2-methylpropanoyl)-2-thioxo-1,4-dihydropyrimidine-5-carboxylic acid CAS Name: 4-(2-chloro-3-nitrophenyl)-6-methyl-3-(2-methyl-1-oxopropyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid IUPAC Name: 4-(2-chloro-3-nitrophenyl)-6-methyl-3-(2-methylpropanoyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid Traditional Name: 4-(2-chloro-3-nitro-phenyl)-3-isobutyryl-6-methyl-2-thioxo-1,4-dihydropyrimidine-5-carboxylic acid Formula: C16H16ClN3O5S MolecularWeight: 397.83334

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(N(C(=S)N1)C(=O)C(C)C)C2=C(C(=CC=C2)[N+](=O)[O-])Cl)C(=O)O

Isomeric SMILES

CC1=C(C(N(C(=S)N1)C(=O)C(C)C)C2=C(C(=CC=C2)[N+](=O)[O-])Cl)C(=O)O

InChI

InChI=1S/C16H16ClN3O5S/c1-7(2)14(21)19-13(11(15(22)23)8(3)18-16(19)26)9-5-4-6-10(12(9)17)20(24)25/h4-7,13H,1-3H3,(H,18,26)(H,22,23)