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

C13H12FNO3S — CID 82423049

IUPAC3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(COc2ccc(F)cc2)s1
InChIInChI=1S/C13H12FNO3S/c14-9-1-3-10(4-2-9)18-8-12-15-7-11(19-12)5-6-13(16)17/h1-4,7H,5-6,8H2,(H,16,17)
InChIKeyCSVHFODBZFZZED-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.88
Rot. Bonds6

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

3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82423049) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID82423049
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(COc2ccc(F)cc2)s1
InChIInChI=1S/C13H12FNO3S/c14-9-1-3-10(4-2-9)18-8-12-15-7-11(19-12)5-6-13(16)17/h1-4,7H,5-6,8H2,(H,16,17)
InChIKeyCSVHFODBZFZZED-UHFFFAOYSA-N
XLogP2.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid (CID 82423049) is 3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc(COc2ccc(F)cc2)s1.
What is the InChIKey of 3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is CSVHFODBZFZZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c14-9-1-3-10(4-2-9)18-8-12-15-7-11(19-12)5-6-13(16)17/h1-4,7H,5-6,8H2,(H,16,17).
What are the key properties of 3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82423049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).