Y5I

3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid

Created:	2023-06-12
Last modified:	2024-05-15

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1 entries where Y5I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	17

2D diagram of Y5I

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Chemical Component Summary
Name	3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid
Formula	C₂₁ H₂₀ F₂ N₂ O₄ S
Molecular Weight	434.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2
SMILES	OpenEye OEToolkits	2.0.7	Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O
Canonical SMILES	CACTVS	3.385	Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O
InChI	InChI	1.06	InChI=1S/C21H20F2N2O4S/c1-13-24-25-21(30-13)15-4-7-19(18(23)11-15)29-10-2-9-28-16-6-3-14(17(22)12-16)5-8-20(26)27/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,26,27)
InChIKey	InChI	1.06	GKRRPRIZEADZRR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	171389950

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