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

Systemtic Name: 5-(octadecylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[(octadecylamino)-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-(stearylthiocarbamoylamino)benzoic acid Formula: C39H50N2O5S MolecularWeight: 658.8897

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C39H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-40-39(47)41-28-18-21-31(34(25-28)38(44)45)37-32-22-19-29(42)26-35(32)46-36-27-30(43)20-23-33(36)37/h18-23,25-27,42H,2-17,24H2,1H3,(H,44,45)(H2,40,41,47)