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

C12H11FN2O4S — CID 3171543

IUPAC2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(COc2ccc(F)cc2)o1)C(=O)O
InChIInChI=1S/C12H11FN2O4S/c1-7(11(16)17)20-12-15-14-10(19-12)6-18-9-4-2-8(13)3-5-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyRIVBOIJEGBFQTP-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.35
Rot. Bonds6

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

2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 3171543) has the molecular formula C12H11FN2O4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID3171543
Molecular FormulaC12H11FN2O4S
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(COc2ccc(F)cc2)o1)C(=O)O
InChIInChI=1S/C12H11FN2O4S/c1-7(11(16)17)20-12-15-14-10(19-12)6-18-9-4-2-8(13)3-5-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyRIVBOIJEGBFQTP-UHFFFAOYSA-N
XLogP2.35
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 3171543) is 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nnc(COc2ccc(F)cc2)o1)C(=O)O.
What is the InChIKey of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is RIVBOIJEGBFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c1-7(11(16)17)20-12-15-14-10(19-12)6-18-9-4-2-8(13)3-5-9/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3171543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).