3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid

C10H6FNO2S2 — CID 62649408

IUPAC3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc(F)c1Sc1nccs1
InChIInChI=1S/C10H6FNO2S2/c11-7-3-1-2-6(9(13)14)8(7)16-10-12-4-5-15-10/h1-5H,(H,13,14)
InChIKeyOERXYXIVBVSATI-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.13
Rot. Bonds3

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

3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid (PubChem CID 62649408) has the molecular formula C10H6FNO2S2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid
PubChem CID62649408
Molecular FormulaC10H6FNO2S2
Molecular Weight255.29 g/mol
Exact Mass254.98
IUPAC Name3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cccc(F)c1Sc1nccs1
InChIInChI=1S/C10H6FNO2S2/c11-7-3-1-2-6(9(13)14)8(7)16-10-12-4-5-15-10/h1-5H,(H,13,14)
InChIKeyOERXYXIVBVSATI-UHFFFAOYSA-N
XLogP3.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.13
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 3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid (CID 62649408) is 3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid is O=C(O)c1cccc(F)c1Sc1nccs1.
What is the InChIKey of 3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
The InChIKey is OERXYXIVBVSATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO2S2/c11-7-3-1-2-6(9(13)14)8(7)16-10-12-4-5-15-10/h1-5H,(H,13,14).
What are the key properties of 3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid has a molecular weight of 255.29 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1,3-thiazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 62649408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).