FL1

5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHIOYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID

Created: 2005-11-18
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count68
Aromatic Bond Count29
2D diagram of FL1
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Chemical Component Summary

Name5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHIOYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID
Synonyms(4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN
Systematic Name (OpenEye OEToolkits)2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid
FormulaC29 H23 N3 O7 S2
Molecular Weight589.639
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(N)c1ccc(cc1)CCNC(=S)Nc5ccc(C=2c4c(OC=3C=2C=CC(=O)C=3)cc(O)cc4)c(C(=O)O)c5
SMILESCACTVS3.341N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CCNC(=S)Nc2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O)S(=O)(=O)N
Canonical SMILESCACTVS3.341 N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1CCNC(=S)Nc2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C29H23N3O7S2/c30-41(37,38)20-6-1-16(2-7-20)11-12-31-29(40)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)39-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,40)
InChIKeyInChI1.03 ZXJGFVGTIKDQMI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL186522, CHEMBL1232755
PubChem 11353795
ChEMBL CHEMBL186522, CHEMBL1232755