5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid

C12H6FNO3S — CID 115109568

IUPAC5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1-c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H6FNO3S/c13-7-2-1-6-3-10(18-9(6)4-7)11-8(12(15)16)5-14-17-11/h1-5H,(H,15,16)
InChIKeyXYJGEEMTOMDPJN-UHFFFAOYSA-N
MW263.25 g/mol
LogP3.39
Rot. Bonds2

About 5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid

5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid (PubChem CID 115109568) has the molecular formula C12H6FNO3S and a molecular weight of 263.25 g/mol. Its IUPAC name is 5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid
PubChem CID115109568
Molecular FormulaC12H6FNO3S
Molecular Weight263.25 g/mol
Exact Mass263.01
IUPAC Name5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1-c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H6FNO3S/c13-7-2-1-6-3-10(18-9(6)4-7)11-8(12(15)16)5-14-17-11/h1-5H,(H,15,16)
InChIKeyXYJGEEMTOMDPJN-UHFFFAOYSA-N
XLogP3.39
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid (CID 115109568) is 5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid is O=C(O)c1cnoc1-c1cc2ccc(F)cc2s1.
What is the InChIKey of 5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is XYJGEEMTOMDPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FNO3S/c13-7-2-1-6-3-10(18-9(6)4-7)11-8(12(15)16)5-14-17-11/h1-5H,(H,15,16).
What are the key properties of 5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid?
5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1-benzothiophen-2-yl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 115109568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).