3-[5-[[1-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-4,6-dioxo-2-thioxo-hexahydropyrimidin-1-yl]benzoic acid CAS Name: 3-[5-[[1-(4-tert-butylphenyl)-2,5-dimethyl-3-pyrrolyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid IUPAC Name: 3-[5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid Traditional Name: 3-[5-[[1-(4-tert-butylphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-4,6-diketo-2-thioxo-hexahydropyrimidin-1-yl]benzoic acid Formula: C28H27N3O4S MolecularWeight: 501.59668

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C28H27N3O4S/c1-16-13-19(17(2)30(16)21-11-9-20(10-12-21)28(3,4)5)15-23-24(32)29-27(36)31(25(23)33)22-8-6-7-18(14-22)26(34)35/h6-15H,1-5H3,(H,34,35)(H,29,32,36)