6-methyl-5-[3-[(4-methyl-3-nitro-phenyl)amino]-3-oxidanylidene-propyl]-2-(phenylmethylsulfanyl)pyrimidin-4-olate

Systemtic Name: 6-methyl-5-[3-[(4-methyl-3-nitro-phenyl)amino]-3-oxidanylidene-propyl]-2-(phenylmethylsulfanyl)pyrimidin-4-olate Openeye Name: 2-benzylsulfanyl-6-methyl-5-[3-(4-methyl-3-nitro-anilino)-3-oxo-propyl]pyrimidin-4-olate CAS Name: 6-methyl-5-[3-(4-methyl-3-nitroanilino)-3-oxopropyl]-2-(phenylmethylthio)-4-pyrimidinolate IUPAC Name: 2-benzylsulfanyl-6-methyl-5-[3-(4-methyl-3-nitroanilino)-3-oxopropyl]pyrimidin-4-olate Traditional Name: 2-(benzylthio)-5-[3-keto-3-(4-methyl-3-nitro-anilino)propyl]-6-methyl-pyrimidin-4-olate Formula: C22H21N4O4S- MolecularWeight: 437.49154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)CCC2=C(N=C(N=C2[O-])SCC3=CC=CC=C3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)CCC2=C(N=C(N=C2[O-])SCC3=CC=CC=C3)C)[N+](=O)[O-]

InChI

InChI=1S/C22H22N4O4S/c1-14-8-9-17(12-19(14)26(29)30)24-20(27)11-10-18-15(2)23-22(25-21(18)28)31-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,24,27)(H,23,25,28)/p-1