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

Systemtic Name: 2-[3,6-bis(oxidanyl)-9H-xanthen-9-yl]-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid Openeye Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid CAS Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[[[4-[(4-sulfamoylphenyl)methylsulfamoyl]anilino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid Traditional Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[[4-[(4-sulfamoylbenzyl)sulfamoyl]phenyl]thiocarbamoylamino]benzoic acid Formula: C34H28N4O9S3 MolecularWeight: 732.80252

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CNS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)C4C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)C(=O)O)S(=O)(=O)N

Isomeric SMILES

C1=CC(=CC=C1CNS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)C4C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)C(=O)O)S(=O)(=O)N

InChI

InChI=1S/C34H28N4O9S3/c35-49(43,44)24-8-1-19(2-9-24)18-36-50(45,46)25-10-3-20(4-11-25)37-34(48)38-21-5-12-26(29(15-21)33(41)42)32-27-13-6-22(39)16-30(27)47-31-17-23(40)7-14-28(31)32/h1-17,32,36,39-40H,18H2,(H,41,42)(H2,35,43,44)(H2,37,38,48)