3-[5-[[2,5-dimethyl-1-(2-methyl-4-nitro-phenyl)pyrrol-3-yl]methylidene]-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

Systemtic Name: 3-[5-[[2,5-dimethyl-1-(2-methyl-4-nitro-phenyl)pyrrol-3-yl]methylidene]-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid Openeye Name: 3-[5-[[2,5-dimethyl-1-(2-methyl-4-nitro-phenyl)pyrrol-3-yl]methylene]-4,6-dioxo-2-thioxo-hexahydropyrimidin-1-yl]benzoic acid CAS Name: 3-[5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)-3-pyrrolyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid IUPAC Name: 3-[5-[[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid Traditional Name: 3-[5-[[2,5-dimethyl-1-(2-methyl-4-nitro-phenyl)pyrrol-3-yl]methylene]-4,6-diketo-2-thioxo-hexahydropyrimidin-1-yl]benzoic acid Formula: C25H20N4O6S MolecularWeight: 504.5145

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=C(C=C(C=C2)[N+](=O)[O-])C)C)C=C3C(=O)NC(=S)N(C3=O)C4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CC1=CC(=C(N1C2=C(C=C(C=C2)[N+](=O)[O-])C)C)C=C3C(=O)NC(=S)N(C3=O)C4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C25H20N4O6S/c1-13-9-19(29(34)35)7-8-21(13)27-14(2)10-17(15(27)3)12-20-22(30)26-25(36)28(23(20)31)18-6-4-5-16(11-18)24(32)33/h4-12H,1-3H3,(H,32,33)(H,26,30,36)