5-[[6-(methylamino)-6-oxidanylidene-hexyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[6-(methylamino)-6-oxidanylidene-hexyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[[6-(methylamino)-6-oxo-hexyl]carbamothioylamino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[[[6-(methylamino)-6-oxohexyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-[[6-keto-6-(methylamino)hexyl]thiocarbamoylamino]benzoic acid Formula: C28H27N3O6S MolecularWeight: 533.59548

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)CCCCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

CNC(=O)CCCCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C28H27N3O6S/c1-29-25(34)5-3-2-4-12-30-28(38)31-16-6-9-19(22(13-16)27(35)36)26-20-10-7-17(32)14-23(20)37-24-15-18(33)8-11-21(24)26/h6-11,13-15,32H,2-5,12H2,1H3,(H,29,34)(H,35,36)(H2,30,31,38)