5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid

C13H6F3NO3S — CID 115109539

IUPAC5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1-c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C13H6F3NO3S/c14-13(15,16)7-2-1-6-3-10(21-9(6)4-7)11-8(12(18)19)5-17-20-11/h1-5H,(H,18,19)
InChIKeySJHVVRLZLLTSAS-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.27
Rot. Bonds2

About 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid

5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 115109539) has the molecular formula C13H6F3NO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID115109539
Molecular FormulaC13H6F3NO3S
Molecular Weight313.26 g/mol
Exact Mass313.00
IUPAC Name5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1-c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C13H6F3NO3S/c14-13(15,16)7-2-1-6-3-10(21-9(6)4-7)11-8(12(18)19)5-17-20-11/h1-5H,(H,18,19)
InChIKeySJHVVRLZLLTSAS-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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Frequently Asked Questions

What is the IUPAC name of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid (CID 115109539) is 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1cnoc1-c1cc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is SJHVVRLZLLTSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NO3S/c14-13(15,16)7-2-1-6-3-10(21-9(6)4-7)11-8(12(18)19)5-17-20-11/h1-5H,(H,18,19).
What are the key properties of 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid?
5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-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 5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 115109539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).