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

Systemtic Name: 5-[[6-(ethylamino)-6-oxidanylidene-hexyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[[6-(ethylamino)-6-oxo-hexyl]carbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[[[6-(ethylamino)-6-oxohexyl]amino]-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[[6-(ethylamino)-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[[6-(ethylamino)-6-keto-hexyl]thiocarbamoylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C29H29N3O6S MolecularWeight: 547.62206

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H29N3O6S/c1-2-30-26(35)6-4-3-5-13-31-29(39)32-17-7-10-20(23(14-17)28(36)37)27-21-11-8-18(33)15-24(21)38-25-16-19(34)9-12-22(25)27/h7-12,14-16,33H,2-6,13H2,1H3,(H,30,35)(H,36,37)(H2,31,32,39)