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

Systemtic Name: 2-[3,6-bis(oxidanyl)-9H-xanthen-9-yl]-5-[(2-iodanyl-4-sulfamoyl-phenyl)carbamothioylamino]benzoic acid Openeye Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[(2-iodo-4-sulfamoyl-phenyl)carbamothioylamino]benzoic acid CAS Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[[(2-iodo-4-sulfamoylanilino)-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid Traditional Name: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-[(2-iodo-4-sulfamoyl-phenyl)thiocarbamoylamino]benzoic acid Formula: C27H20IN3O7S2 MolecularWeight: 689.49807

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H20IN3O7S2/c28-21-12-16(40(29,36)37)4-8-22(21)31-27(39)30-13-1-5-17(20(9-13)26(34)35)25-18-6-2-14(32)10-23(18)38-24-11-15(33)3-7-19(24)25/h1-12,25,32-33H,(H,34,35)(H2,29,36,37)(H2,30,31,39)