2-[3,6-bis(oxidanyl)-9H-xanthen-9-yl]-5-[(4-sulfamoylphenyl)carbamothioylamino]benzoic acid

Systemtic Name: 2-[3,6-bis(oxidanyl)-9H-xanthen-9-yl]-5-[(4-sulfamoylphenyl)carbamothioylamino]benzoic acid Openeye Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[(4-sulfamoylphenyl)carbamothioylamino]benzoic acid CAS Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[[(4-sulfamoylanilino)-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[(4-sulfamoylphenyl)carbamothioylamino]benzoic acid Traditional Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[(4-sulfamoylphenyl)thiocarbamoylamino]benzoic acid Formula: C27H21N3O7S2 MolecularWeight: 563.60154

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NC(=S)NC2=CC(=C(C=C2)C3C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)C(=O)O)S(=O)(=O)N

Isomeric SMILES

C1=CC(=CC=C1NC(=S)NC2=CC(=C(C=C2)C3C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)C(=O)O)S(=O)(=O)N

InChI

InChI=1S/C27H21N3O7S2/c28-39(35,36)18-6-1-14(2-7-18)29-27(38)30-15-3-8-19(22(11-15)26(33)34)25-20-9-4-16(31)12-23(20)37-24-13-17(32)5-10-21(24)25/h1-13,25,31-32H,(H,33,34)(H2,28,35,36)(H2,29,30,38)