2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid

C22H23FN2O3S — CID 11395878

IUPAC2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1ccc(-c2nsc(CCc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1F
InChIInChI=1S/C22H23FN2O3S/c1-13-5-8-16(12-17(13)23)20-24-19(29-25-20)10-7-15-6-9-18(14(2)11-15)28-22(3,4)21(26)27/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,26,27)
InChIKeyXGEZXSQEKKWDLW-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.99
Rot. Bonds7

About 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11395878) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11395878
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1ccc(-c2nsc(CCc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1F
InChIInChI=1S/C22H23FN2O3S/c1-13-5-8-16(12-17(13)23)20-24-19(29-25-20)10-7-15-6-9-18(14(2)11-15)28-22(3,4)21(26)27/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,26,27)
InChIKeyXGEZXSQEKKWDLW-UHFFFAOYSA-N
XLogP4.99
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 22229323
2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11476916
2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 22229298
ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
CID 71012933
ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
CID 21018923
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
CID 69346249
2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 21109220
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
CID 90906710
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 50925504
3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
CID 69346277
2-methyl-2-[2-methyl-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]propanoic acid
CID 162371088
2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid
CID 10141498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11395878) is 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1ccc(-c2nsc(CCc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1F.
What is the InChIKey of 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is XGEZXSQEKKWDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-13-5-8-16(12-17(13)23)20-24-19(29-25-20)10-7-15-6-9-18(14(2)11-15)28-22(3,4)21(26)27/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 414.50 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11395878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).