5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid

C13H10FNO4S — CID 117475840

IUPAC5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(SC3COC3)c(F)c2)on1
InChIInChI=1S/C13H10FNO4S/c14-9-3-7(11-4-10(13(16)17)15-19-11)1-2-12(9)20-8-5-18-6-8/h1-4,8H,5-6H2,(H,16,17)
InChIKeyKHGLCALGFPKYDT-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.67
Rot. Bonds4

About 5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117475840) has the molecular formula C13H10FNO4S and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117475840
Molecular FormulaC13H10FNO4S
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(SC3COC3)c(F)c2)on1
InChIInChI=1S/C13H10FNO4S/c14-9-3-7(11-4-10(13(16)17)15-19-11)1-2-12(9)20-8-5-18-6-8/h1-4,8H,5-6H2,(H,16,17)
InChIKeyKHGLCALGFPKYDT-UHFFFAOYSA-N
XLogP2.67
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117444036
5-(4-bromo-3,5-difluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117488817
5-[4-fluoro-3-(hydroxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117345950
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
5-(3-fluoro-4-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117498686
4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid
CID 117429053
5-(3-fluoro-4-pyrazol-1-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117435249
5-(3,5-difluoro-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117390409
5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117457565
5-(3-carboxy-5-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117416540
5-[4-(4-fluorophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 131955030
5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117364332

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117475840) is 5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(SC3COC3)c(F)c2)on1.
What is the InChIKey of 5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is KHGLCALGFPKYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO4S/c14-9-3-7(11-4-10(13(16)17)15-19-11)1-2-12(9)20-8-5-18-6-8/h1-4,8H,5-6H2,(H,16,17).
What are the key properties of 5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117475840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).