3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid

C12H9BrFNO2S — CID 84608725

IUPAC3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1ncc(-c2cc(Br)ccc2F)s1
InChIInChI=1S/C12H9BrFNO2S/c13-7-1-2-9(14)8(5-7)10-6-15-11(18-10)3-4-12(16)17/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyLWISEPFLAJASNA-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.73
Rot. Bonds4

About 3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid

3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid (PubChem CID 84608725) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid
PubChem CID84608725
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Name3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1ncc(-c2cc(Br)ccc2F)s1
InChIInChI=1S/C12H9BrFNO2S/c13-7-1-2-9(14)8(5-7)10-6-15-11(18-10)3-4-12(16)17/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyLWISEPFLAJASNA-UHFFFAOYSA-N
XLogP3.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid (CID 84608725) is 3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid is O=C(O)CCc1ncc(-c2cc(Br)ccc2F)s1.
What is the InChIKey of 3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is LWISEPFLAJASNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c13-7-1-2-9(14)8(5-7)10-6-15-11(18-10)3-4-12(16)17/h1-2,5-6H,3-4H2,(H,16,17).
What are the key properties of 3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid?
3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 330.18 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 84608725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).