3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C17H13FN2O2S — CID 118533509

IUPAC3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2ccnc(F)c2)c1)c1nccs1
InChIInChI=1S/C17H13FN2O2S/c18-15-9-12(4-5-19-15)11-2-1-3-13(8-11)14(10-16(21)22)17-20-6-7-23-17/h1-9,14H,10H2,(H,21,22)
InChIKeyJLJHDEJYLJFFOC-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.95
Rot. Bonds5

About 3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533509) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID118533509
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2ccnc(F)c2)c1)c1nccs1
InChIInChI=1S/C17H13FN2O2S/c18-15-9-12(4-5-19-15)11-2-1-3-13(8-11)14(10-16(21)22)17-20-6-7-23-17/h1-9,14H,10H2,(H,21,22)
InChIKeyJLJHDEJYLJFFOC-UHFFFAOYSA-N
XLogP3.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 118533509) is 3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is O=C(O)CC(c1cccc(-c2ccnc(F)c2)c1)c1nccs1.
What is the InChIKey of 3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is JLJHDEJYLJFFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c18-15-9-12(4-5-19-15)11-2-1-3-13(8-11)14(10-16(21)22)17-20-6-7-23-17/h1-9,14H,10H2,(H,21,22).
What are the key properties of 3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 328.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).