3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid

C10H13F2NO2S — CID 84803733

IUPAC3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid
SMILESCc1nc(CC(C)C(=O)O)sc1C(C)(F)F
InChIInChI=1S/C10H13F2NO2S/c1-5(9(14)15)4-7-13-6(2)8(16-7)10(3,11)12/h5H,4H2,1-3H3,(H,14,15)
InChIKeyFKMBARFYLJWHRL-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.83
Rot. Bonds4

About 3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid

3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid (PubChem CID 84803733) has the molecular formula C10H13F2NO2S and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid
PubChem CID84803733
Molecular FormulaC10H13F2NO2S
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Name3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid
SMILESCc1nc(CC(C)C(=O)O)sc1C(C)(F)F
InChIInChI=1S/C10H13F2NO2S/c1-5(9(14)15)4-7-13-6(2)8(16-7)10(3,11)12/h5H,4H2,1-3H3,(H,14,15)
InChIKeyFKMBARFYLJWHRL-UHFFFAOYSA-N
XLogP2.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid (CID 84803733) is 3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid is Cc1nc(CC(C)C(=O)O)sc1C(C)(F)F.
What is the InChIKey of 3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid?
The InChIKey is FKMBARFYLJWHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2S/c1-5(9(14)15)4-7-13-6(2)8(16-7)10(3,11)12/h5H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid?
3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid has a molecular weight of 249.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 84803733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).