5-[[2-(methoxymethyl)-5-methyl-oxolan-3-yl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[2-(methoxymethyl)-5-methyl-oxolan-3-yl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[[2-(methoxymethyl)-5-methyl-tetrahydrofuran-3-yl]carbamothioylamino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[[[2-(methoxymethyl)-5-methyl-3-oxolanyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-(methoxymethyl)-5-methyloxolan-3-yl]carbamothioylamino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-[[2-(methoxymethyl)-5-methyl-tetrahydrofuran-3-yl]thiocarbamoylamino]benzoic acid Formula: C28H26N2O7S MolecularWeight: 534.58024

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(O1)COC)NC(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O

Isomeric SMILES

CC1CC(C(O1)COC)NC(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O

InChI

InChI=1S/C28H26N2O7S/c1-14-9-22(25(36-14)13-35-2)30-28(38)29-15-3-6-18(21(10-15)27(33)34)26-19-7-4-16(31)11-23(19)37-24-12-17(32)5-8-20(24)26/h3-8,10-12,14,22,25,31H,9,13H2,1-2H3,(H,33,34)(H2,29,30,38)