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

C17H13FN2O2S — CID 118533542

IUPAC3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2ccncc2F)c1)c1nccs1
InChIInChI=1S/C17H13FN2O2S/c18-15-10-19-5-4-13(15)11-2-1-3-12(8-11)14(9-16(21)22)17-20-6-7-23-17/h1-8,10,14H,9H2,(H,21,22)
InChIKeyDCTHFYVZYXRXJR-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.95
Rot. Bonds5

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

3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533542) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID118533542
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc(-c2ccncc2F)c1)c1nccs1
InChIInChI=1S/C17H13FN2O2S/c18-15-10-19-5-4-13(15)11-2-1-3-12(8-11)14(9-16(21)22)17-20-6-7-23-17/h1-8,10,14H,9H2,(H,21,22)
InChIKeyDCTHFYVZYXRXJR-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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 118533542) is 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is O=C(O)CC(c1cccc(-c2ccncc2F)c1)c1nccs1.
What is the InChIKey of 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is DCTHFYVZYXRXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c18-15-10-19-5-4-13(15)11-2-1-3-12(8-11)14(9-16(21)22)17-20-6-7-23-17/h1-8,10,14H,9H2,(H,21,22).
What are the key properties of 3-[3-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(3-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-(3-fluoro-4-pyridinyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).