2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid

Systemtic Name: 2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[[(4-sulfamoylphenyl)methylamino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-[(4-sulfamoylbenzyl)thiocarbamoylamino]benzoic acid Formula: C28H21N3O7S2 MolecularWeight: 575.61224

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CNC(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)S(=O)(=O)N

Isomeric SMILES

C1=CC(=CC=C1CNC(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)S(=O)(=O)N

InChI

InChI=1S/C28H21N3O7S2/c29-40(36,37)19-6-1-15(2-7-19)14-30-28(39)31-16-3-8-20(23(11-16)27(34)35)26-21-9-4-17(32)12-24(21)38-25-13-18(33)5-10-22(25)26/h1-13,32H,14H2,(H,34,35)(H2,29,36,37)(H2,30,31,39)