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

Systemtic Name: 5-[2-(2-methoxyethanoylamino)ethylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[2-[(2-methoxyacetyl)amino]ethylcarbamothioylamino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[[2-[(2-methoxy-1-oxoethyl)amino]ethylamino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[(2-methoxyacetyl)amino]ethylcarbamothioylamino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-[2-[(2-methoxyacetyl)amino]ethylthiocarbamoylamino]benzoic acid Formula: C26H23N3O7S MolecularWeight: 521.54172

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Descriptors Computed from Structure

Canonical SMILES:

COCC(=O)NCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

COCC(=O)NCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C26H23N3O7S/c1-35-13-23(32)27-8-9-28-26(37)29-14-2-5-17(20(10-14)25(33)34)24-18-6-3-15(30)11-21(18)36-22-12-16(31)4-7-19(22)24/h2-7,10-12,30H,8-9,13H2,1H3,(H,27,32)(H,33,34)(H2,28,29,37)