5-[(2-chloranyl-4-sulfamoyl-phenyl)carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[(2-chloranyl-4-sulfamoyl-phenyl)carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[(2-chloro-4-sulfamoyl-phenyl)carbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[(2-chloro-4-sulfamoylanilino)-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[(2-chloro-4-sulfamoylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[(2-chloro-4-sulfamoyl-phenyl)thiocarbamoylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C27H18ClN3O7S2 MolecularWeight: 596.03072

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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)Cl)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O

Isomeric SMILES

C1=CC(=C(C=C1NC(=S)NC2=C(C=C(C=C2)S(=O)(=O)N)Cl)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O

InChI

InChI=1S/C27H18ClN3O7S2/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/h1-12,32H,(H,34,35)(H2,29,36,37)(H2,30,31,39)