3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid

C13H6F3NO3S — CID 117498666

IUPAC3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3sc(C(F)(F)F)cc3c2)no1
InChIInChI=1S/C13H6F3NO3S/c14-13(15,16)11-4-7-3-6(1-2-10(7)21-11)8-5-9(12(18)19)20-17-8/h1-5H,(H,18,19)
InChIKeyQAWYKHBSYCFLFN-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.27
Rot. Bonds2

About 3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid

3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117498666) has the molecular formula C13H6F3NO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid
PubChem CID117498666
Molecular FormulaC13H6F3NO3S
Molecular Weight313.26 g/mol
Exact Mass313.00
IUPAC Name3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3sc(C(F)(F)F)cc3c2)no1
InChIInChI=1S/C13H6F3NO3S/c14-13(15,16)11-4-7-3-6(1-2-10(7)21-11)8-5-9(12(18)19)20-17-8/h1-5H,(H,18,19)
InChIKeyQAWYKHBSYCFLFN-UHFFFAOYSA-N
XLogP4.27
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid
CID 117478539
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117385137
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117465769
3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117375396
3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117370133
3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112648
3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375400
3-[3-(difluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115527352
3-pyridazin-4-yl-1,2-oxazole-5-carboxylic acid
CID 59438307
3-(3-chloro-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 114453827

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid (CID 117498666) is 3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc3sc(C(F)(F)F)cc3c2)no1.
What is the InChIKey of 3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is QAWYKHBSYCFLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NO3S/c14-13(15,16)11-4-7-3-6(1-2-10(7)21-11)8-5-9(12(18)19)20-17-8/h1-5H,(H,18,19).
What are the key properties of 3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid?
3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 313.26 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117498666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).