4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid

C14H13FN2O2S — CID 58256974

IUPAC4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2csc(C3CC(F)CN3)n2)cc1
InChIInChI=1S/C14H13FN2O2S/c15-10-5-11(16-6-10)13-17-12(7-20-13)8-1-3-9(4-2-8)14(18)19/h1-4,7,10-11,16H,5-6H2,(H,18,19)
InChIKeyHJNVLSGBYJKPGH-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.88
Rot. Bonds3

About 4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid

4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 58256974) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID58256974
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2csc(C3CC(F)CN3)n2)cc1
InChIInChI=1S/C14H13FN2O2S/c15-10-5-11(16-6-10)13-17-12(7-20-13)8-1-3-9(4-2-8)14(18)19/h1-4,7,10-11,16H,5-6H2,(H,18,19)
InChIKeyHJNVLSGBYJKPGH-UHFFFAOYSA-N
XLogP2.88
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid (CID 58256974) is 4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2csc(C3CC(F)CN3)n2)cc1.
What is the InChIKey of 4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is HJNVLSGBYJKPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c15-10-5-11(16-6-10)13-17-12(7-20-13)8-1-3-9(4-2-8)14(18)19/h1-4,7,10-11,16H,5-6H2,(H,18,19).
What are the key properties of 4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 292.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 58256974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).