5-[2-[(4-methylphenyl)carbonylamino]ethylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-8a,9-dihydroxanthen-9-yl)benzoic acid

Systemtic Name: 5-[2-[(4-methylphenyl)carbonylamino]ethylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-8a,9-dihydroxanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)-5-[2-[(4-methylbenzoyl)amino]ethylcarbamothioylamino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)-5-[[[2-[[(4-methylphenyl)-oxomethyl]amino]ethylamino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)-5-[2-[(4-methylbenzoyl)amino]ethylcarbamothioylamino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-8a,9-dihydroxanthen-9-yl)-5-[2-(p-toluoylamino)ethylthiocarbamoylamino]benzoic acid Formula: C31H27N3O6S MolecularWeight: 569.62758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NCCNC(=S)NC2=CC(=C(C=C2)C3C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NCCNC(=S)NC2=CC(=C(C=C2)C3C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O

InChI

InChI=1S/C31H27N3O6S/c1-17-2-4-18(5-3-17)29(37)32-12-13-33-31(41)34-19-6-9-22(25(14-19)30(38)39)28-23-10-7-20(35)15-26(23)40-27-16-21(36)8-11-24(27)28/h2-11,14-16,23,28,36H,12-13H2,1H3,(H,32,37)(H,38,39)(H2,33,34,41)