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

Systemtic Name: 3-[5-[[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methylidene]-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid Openeye Name: 3-[5-[[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-4,6-dioxo-2-thioxo-hexahydropyrimidin-1-yl]benzoic acid CAS Name: 3-[5-[[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid IUPAC Name: 3-[5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid Traditional Name: 3-[4,6-diketo-5-[[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-2-thioxo-hexahydropyrimidin-1-yl]benzoic acid Formula: C25H21N3O5S MolecularWeight: 475.51634

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C=C3C(=O)NC(=S)N(C3=O)C4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C=C3C(=O)NC(=S)N(C3=O)C4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C25H21N3O5S/c1-14-11-17(15(2)27(14)18-7-9-20(33-3)10-8-18)13-21-22(29)26-25(34)28(23(21)30)19-6-4-5-16(12-19)24(31)32/h4-13H,1-3H3,(H,31,32)(H,26,29,34)