2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid

C7H7F2NO2S — CID 84779358

IUPAC2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
SMILESCC(F)(F)c1nc(CC(=O)O)cs1
InChIInChI=1S/C7H7F2NO2S/c1-7(8,9)6-10-4(3-13-6)2-5(11)12/h3H,2H2,1H3,(H,11,12)
InChIKeyNKVHJIBLLUTPMP-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.88
Rot. Bonds3

About 2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 84779358) has the molecular formula C7H7F2NO2S and a molecular weight of 207.20 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID84779358
Molecular FormulaC7H7F2NO2S
Molecular Weight207.20 g/mol
Exact Mass207.02
IUPAC Name2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
SMILESCC(F)(F)c1nc(CC(=O)O)cs1
InChIInChI=1S/C7H7F2NO2S/c1-7(8,9)6-10-4(3-13-6)2-5(11)12/h3H,2H2,1H3,(H,11,12)
InChIKeyNKVHJIBLLUTPMP-UHFFFAOYSA-N
XLogP1.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-phenylpentan-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 63081510
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 116744488
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid
CID 66917505
3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid
CID 94761334
2-(2-amino-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 13017673
2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16785815
2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 83147221
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119177607
ethyl 2-[2-(2-aminopropan-2-yl)-1,3-thiazol-4-yl]acetate
CID 107380027
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid (CID 84779358) is 2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid is CC(F)(F)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is NKVHJIBLLUTPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2S/c1-7(8,9)6-10-4(3-13-6)2-5(11)12/h3H,2H2,1H3,(H,11,12).
What are the key properties of 2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 207.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 84779358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).