3-[5-[(2-bromanyl-5-methoxy-4-prop-2-ynoxy-phenyl)methylidene]-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

Systemtic Name: 3-[5-[(2-bromanyl-5-methoxy-4-prop-2-ynoxy-phenyl)methylidene]-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid Openeye Name: 3-[5-[(2-bromo-5-methoxy-4-prop-2-ynoxy-phenyl)methylene]-4,6-dioxo-2-thioxo-hexahydropyrimidin-1-yl]benzoic acid CAS Name: 3-[5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid IUPAC Name: 3-[5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid Traditional Name: 3-[5-(2-bromo-5-methoxy-4-propargyloxy-benzylidene)-4,6-diketo-2-thioxo-hexahydropyrimidin-1-yl]benzoic acid Formula: C22H15BrN2O6S MolecularWeight: 515.3333

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C=C2C(=O)NC(=S)N(C2=O)C3=CC=CC(=C3)C(=O)O)Br)OCC#C

Isomeric SMILES

COC1=C(C=C(C(=C1)C=C2C(=O)NC(=S)N(C2=O)C3=CC=CC(=C3)C(=O)O)Br)OCC#C

InChI

InChI=1S/C22H15BrN2O6S/c1-3-7-31-18-11-16(23)13(10-17(18)30-2)9-15-19(26)24-22(32)25(20(15)27)14-6-4-5-12(8-14)21(28)29/h1,4-6,8-11H,7H2,2H3,(H,28,29)(H,24,26,32)