9LL

(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide

Created:2018-05-24
Last modified:  2018-07-25

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count1
Bond Count44
Aromatic Bond Count17
2D diagram of 9LL

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Chemical Component Summary

Name(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
Systematic Name (OpenEye OEToolkits)(2~{R})-2-(5-fluoranyl-2-oxidanyl-phenyl)-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-~{N}-(1,3-thiazol-2-yl)ethanamide
FormulaC19 H14 F N3 O3 S
Molecular Weight383.396
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(=O)(C(c1c(ccc(c1)F)O)N3Cc2c(cccc2)C3=O)Nc4nccs4
SMILESCACTVS3.385Oc1ccc(F)cc1[CH](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)CN(C2=O)C(c3cc(ccc3O)F)C(=O)Nc4nccs4
Canonical SMILESCACTVS3.385 Oc1ccc(F)cc1[C@@H](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2c(c1)CN(C2=O)[C@H](c3cc(ccc3O)F)C(=O)Nc4nccs4
InChIInChI1.03 InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)/t16-/m1/s1
InChIKeyInChI1.03 YTUFHOKUFOQRDF-MRXNPFEDSA-N

Related Resource References

Resource NameReference
PubChem 125461985