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

Systemtic Name: 4-(4-chloranyl-3-nitro-phenyl)-3,6-dimethyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid Openeye Name: 4-(4-chloro-3-nitro-phenyl)-3,6-dimethyl-2-thioxo-1,4-dihydropyrimidine-5-carboxylic acid CAS Name: 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid IUPAC Name: 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid Traditional Name: 4-(4-chloro-3-nitro-phenyl)-3,6-dimethyl-2-thioxo-1,4-dihydropyrimidine-5-carboxylic acid Formula: C13H12ClN3O4S MolecularWeight: 341.77008

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H12ClN3O4S/c1-6-10(12(18)19)11(16(2)13(22)15-6)7-3-4-8(14)9(5-7)17(20)21/h3-5,11H,1-2H3,(H,15,22)(H,18,19)