3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid

C11H8F3NO2S — CID 7131997

IUPAC3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)6-1-2-8-7(5-6)15-9(18-8)3-4-10(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKeyAFEGGPMARRPYGE-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.33
Rot. Bonds3

About 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid

3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid (PubChem CID 7131997) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid
PubChem CID7131997
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Name3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)6-1-2-8-7(5-6)15-9(18-8)3-4-10(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKeyAFEGGPMARRPYGE-UHFFFAOYSA-N
XLogP3.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid (CID 7131997) is 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid is O=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid?
The InChIKey is AFEGGPMARRPYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c12-11(13,14)6-1-2-8-7(5-6)15-9(18-8)3-4-10(16)17/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid?
3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid has a molecular weight of 275.25 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid is sourced from PubChem (CID 7131997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).