5-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[[4-[(6-methoxy-3-pyridazinyl)sulfamoyl]anilino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioylamino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]thiocarbamoylamino]benzoic acid Formula: C32H23N5O8S2 MolecularWeight: 669.68372

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)C(=O)O

Isomeric SMILES

COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)C(=O)O

InChI

InChI=1S/C32H23N5O8S2/c1-44-29-13-12-28(35-36-29)37-47(42,43)21-7-2-17(3-8-21)33-32(46)34-18-4-9-22(25(14-18)31(40)41)30-23-10-5-19(38)15-26(23)45-27-16-20(39)6-11-24(27)30/h2-16,38H,1H3,(H,35,37)(H,40,41)(H2,33,34,46)