3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid

C18H14F2N2O5S — CID 90933582

IUPAC3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid
SMILESNS(=O)(=O)c1ccc(-c2oc(CCC(=O)O)nc2-c2ccc(F)cc2)cc1F
InChIInChI=1S/C18H14F2N2O5S/c19-12-4-1-10(2-5-12)17-18(27-15(22-17)7-8-16(23)24)11-3-6-14(13(20)9-11)28(21,25)26/h1-6,9H,7-8H2,(H,23,24)(H2,21,25,26)
InChIKeyJLRSWLUNHOQTDJ-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.95
Rot. Bonds6

About 3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid

3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid (PubChem CID 90933582) has the molecular formula C18H14F2N2O5S and a molecular weight of 408.38 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid
PubChem CID90933582
Molecular FormulaC18H14F2N2O5S
Molecular Weight408.38 g/mol
Exact Mass408.06
IUPAC Name3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid
SMILESNS(=O)(=O)c1ccc(-c2oc(CCC(=O)O)nc2-c2ccc(F)cc2)cc1F
InChIInChI=1S/C18H14F2N2O5S/c19-12-4-1-10(2-5-12)17-18(27-15(22-17)7-8-16(23)24)11-3-6-14(13(20)9-11)28(21,25)26/h1-6,9H,7-8H2,(H,23,24)(H2,21,25,26)
InChIKeyJLRSWLUNHOQTDJ-UHFFFAOYSA-N
XLogP2.95
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid (CID 90933582) is 3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid is NS(=O)(=O)c1ccc(-c2oc(CCC(=O)O)nc2-c2ccc(F)cc2)cc1F.
What is the InChIKey of 3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is JLRSWLUNHOQTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O5S/c19-12-4-1-10(2-5-12)17-18(27-15(22-17)7-8-16(23)24)11-3-6-14(13(20)9-11)28(21,25)26/h1-6,9H,7-8H2,(H,23,24)(H2,21,25,26).
What are the key properties of 3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid?
3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 408.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-5-(3-fluoro-4-sulfamoylphenyl)-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 90933582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).