5-(8-oxidanyloctylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-(8-oxidanyloctylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-(8-hydroxyoctylcarbamothioylamino)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[(8-hydroxyoctylamino)-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-(8-hydroxyoctylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-(8-hydroxyoctylthiocarbamoylamino)benzoic acid Formula: C29H30N2O6S MolecularWeight: 534.6233

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H30N2O6S/c32-14-6-4-2-1-3-5-13-30-29(38)31-18-7-10-21(24(15-18)28(35)36)27-22-11-8-19(33)16-25(22)37-26-17-20(34)9-12-23(26)27/h7-12,15-17,32-33H,1-6,13-14H2,(H,35,36)(H2,30,31,38)