3-[5-[[4-(2-ethoxy-2-oxidanylidene-ethoxy)-3-iodanyl-phenyl]methylidene]-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

Systemtic Name: 3-[5-[[4-(2-ethoxy-2-oxidanylidene-ethoxy)-3-iodanyl-phenyl]methylidene]-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid Openeye Name: 3-[5-[[4-(2-ethoxy-2-oxo-ethoxy)-3-iodo-phenyl]methylene]-4,6-dioxo-2-thioxo-hexahydropyrimidin-1-yl]benzoic acid CAS Name: 3-[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodophenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid IUPAC Name: 3-[5-[[4-(2-ethoxy-2-oxoethoxy)-3-iodophenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid Traditional Name: 3-[5-[4-(2-ethoxy-2-keto-ethoxy)-3-iodo-benzylidene]-4,6-diketo-2-thioxo-hexahydropyrimidin-1-yl]benzoic acid Formula: C22H17IN2O7S MolecularWeight: 580.34905

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)N(C2=O)C3=CC=CC(=C3)C(=O)O)I

Isomeric SMILES

CCOC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)N(C2=O)C3=CC=CC(=C3)C(=O)O)I

InChI

InChI=1S/C22H17IN2O7S/c1-2-31-18(26)11-32-17-7-6-12(9-16(17)23)8-15-19(27)24-22(33)25(20(15)28)14-5-3-4-13(10-14)21(29)30/h3-10H,2,11H2,1H3,(H,29,30)(H,24,27,33)