methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate

C9H10F2N2O2S — CID 90150801

IUPACmethyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(N2CC(F)(F)C2)n1
InChIInChI=1S/C9H10F2N2O2S/c1-15-7(14)2-6-3-16-8(12-6)13-4-9(10,11)5-13/h3H,2,4-5H2,1H3
InChIKeyXCCRJHWBOVFHFE-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.31
Rot. Bonds3

About methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate

methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 90150801) has the molecular formula C9H10F2N2O2S and a molecular weight of 248.25 g/mol. Its IUPAC name is methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID90150801
Molecular FormulaC9H10F2N2O2S
Molecular Weight248.25 g/mol
Exact Mass248.04
IUPAC Namemethyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(N2CC(F)(F)C2)n1
InChIInChI=1S/C9H10F2N2O2S/c1-15-7(14)2-6-3-16-8(12-6)13-4-9(10,11)5-13/h3H,2,4-5H2,1H3
InChIKeyXCCRJHWBOVFHFE-UHFFFAOYSA-N
XLogP1.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]acetate
CID 80576427
methyl 2-[2-(3-methylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574515
methyl 2-[2-(4-propylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80576933
methyl 2-[2-[2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-yl]acetate
CID 81217436
methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate
CID 80576981
methyl 2-[2-(2-cyanomorpholin-4-yl)-1,3-thiazol-4-yl]acetate
CID 80576545
methyl 2-[2-(2,4-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80576726
2-(3,3-difluoroazetidin-1-yl)-4-methyl-1,3-thiazole
CID 122269478
methyl 2-[2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 168713908
methyl 2-[2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetate
CID 168662270
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 103541690

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate (CID 90150801) is methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(N2CC(F)(F)C2)n1.
What is the InChIKey of methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is XCCRJHWBOVFHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O2S/c1-15-7(14)2-6-3-16-8(12-6)13-4-9(10,11)5-13/h3H,2,4-5H2,1H3.
What are the key properties of methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate?
methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 248.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 90150801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).