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

Systemtic Name: 2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[[2-(4-sulfamoylphenyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylthiocarbamoylamino]benzoic acid Formula: C29H23N3O7S2 MolecularWeight: 589.63882

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCNC(=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=C1CCNC(=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/C29H23N3O7S2/c30-41(37,38)20-6-1-16(2-7-20)11-12-31-29(40)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)39-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,40)