5-(2-hydroxyethylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-(2-hydroxyethylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-(2-hydroxyethylcarbamothioylamino)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[(2-hydroxyethylamino)-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-(2-hydroxyethylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-(2-hydroxyethylthiocarbamoylamino)-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C23H18N2O6S MolecularWeight: 450.46382

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=S)NCCO)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

Isomeric SMILES

C1=CC(=C(C=C1NC(=S)NCCO)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

InChI

InChI=1S/C23H18N2O6S/c26-8-7-24-23(32)25-12-1-4-15(18(9-12)22(29)30)21-16-5-2-13(27)10-19(16)31-20-11-14(28)3-6-17(20)21/h1-6,9-11,26-27H,7-8H2,(H,29,30)(H2,24,25,32)