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

Systemtic Name: 2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-[[(4-sulfamoylphenyl)amino]carbamothioylamino]benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[(4-sulfamoylanilino)carbamothioylamino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[[(4-sulfamoylphenyl)hydrazo]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylanilino)carbamothioylamino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-[(4-sulfamoylanilino)thiocarbamoylamino]benzoic acid Formula: C27H20N4O7S2 MolecularWeight: 576.6003

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NNC(=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=C1NNC(=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/C27H20N4O7S2/c28-40(36,37)18-6-1-14(2-7-18)30-31-27(39)29-15-3-8-19(22(11-15)26(34)35)25-20-9-4-16(32)12-23(20)38-24-13-17(33)5-10-21(24)25/h1-13,30,32H,(H,34,35)(H2,28,36,37)(H2,29,31,39)