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

C9H11F2NO2S — CID 84797299

IUPAC2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid
SMILESCc1nc(C(C)C(=O)O)sc1C(C)(F)F
InChIInChI=1S/C9H11F2NO2S/c1-4(8(13)14)7-12-5(2)6(15-7)9(3,10)11/h4H,1-3H3,(H,13,14)
InChIKeyAJUVSAGGANQOBB-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.75
Rot. Bonds3

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

2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid (PubChem CID 84797299) has the molecular formula C9H11F2NO2S and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid
PubChem CID84797299
Molecular FormulaC9H11F2NO2S
Molecular Weight235.25 g/mol
Exact Mass235.05
IUPAC Name2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid
SMILESCc1nc(C(C)C(=O)O)sc1C(C)(F)F
InChIInChI=1S/C9H11F2NO2S/c1-4(8(13)14)7-12-5(2)6(15-7)9(3,10)11/h4H,1-3H3,(H,13,14)
InChIKeyAJUVSAGGANQOBB-UHFFFAOYSA-N
XLogP2.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid (CID 84797299) is 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid is Cc1nc(C(C)C(=O)O)sc1C(C)(F)F.
What is the InChIKey of 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is AJUVSAGGANQOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2S/c1-4(8(13)14)7-12-5(2)6(15-7)9(3,10)11/h4H,1-3H3,(H,13,14).
What are the key properties of 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid?
2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 235.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-difluoroethyl)-4-methyl-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 84797299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).