5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid

C11H8FNO2S2 — CID 55170589

IUPAC5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1CSc1nccs1
InChIInChI=1S/C11H8FNO2S2/c12-8-2-1-7(9(5-8)10(14)15)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15)
InChIKeyOJGFZNWKKWLIOJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.27
Rot. Bonds4

About 5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid

5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 55170589) has the molecular formula C11H8FNO2S2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID55170589
Molecular FormulaC11H8FNO2S2
Molecular Weight269.32 g/mol
Exact Mass269.00
IUPAC Name5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1CSc1nccs1
InChIInChI=1S/C11H8FNO2S2/c12-8-2-1-7(9(5-8)10(14)15)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15)
InChIKeyOJGFZNWKKWLIOJ-UHFFFAOYSA-N
XLogP3.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid (CID 55170589) is 5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1cc(F)ccc1CSc1nccs1.
What is the InChIKey of 5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is OJGFZNWKKWLIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2S2/c12-8-2-1-7(9(5-8)10(14)15)6-17-11-13-3-4-16-11/h1-5H,6H2,(H,14,15).
What are the key properties of 5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid?
5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 55170589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).