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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4 entries where 9LL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	17

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
Formula	C₁₉ H₁₄ F N₃ O₃ S
Molecular Weight	383.396
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(C(c1c(ccc(c1)F)O)N3Cc2c(cccc2)C3=O)Nc4nccs4
SMILES	CACTVS	3.385	Oc1ccc(F)cc1[CH](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)CN(C2=O)C(c3cc(ccc3O)F)C(=O)Nc4nccs4
Canonical SMILES	CACTVS	3.385	Oc1ccc(F)cc1[C@@H](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)CN(C2=O)[C@H](c3cc(ccc3O)F)C(=O)Nc4nccs4
InChI	InChI	1.03	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
InChIKey	InChI	1.03	YTUFHOKUFOQRDF-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
PubChem	125461985

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