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

C19H16FNO5S — CID 11949393

IUPAC3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2nc(CCC(=O)O)oc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FNO5S/c1-27(24,25)15-8-4-12(5-9-15)18-19(13-2-6-14(20)7-3-13)26-16(21-18)10-11-17(22)23/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyBVUXTRPRTDWGNB-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.57
Rot. Bonds6

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

3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid (PubChem CID 11949393) has the molecular formula C19H16FNO5S and a molecular weight of 389.40 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid
PubChem CID11949393
Molecular FormulaC19H16FNO5S
Molecular Weight389.40 g/mol
Exact Mass389.07
IUPAC Name3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2nc(CCC(=O)O)oc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FNO5S/c1-27(24,25)15-8-4-12(5-9-15)18-19(13-2-6-14(20)7-3-13)26-16(21-18)10-11-17(22)23/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyBVUXTRPRTDWGNB-UHFFFAOYSA-N
XLogP3.57
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid (CID 11949393) is 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid is CS(=O)(=O)c1ccc(-c2nc(CCC(=O)O)oc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is BVUXTRPRTDWGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO5S/c1-27(24,25)15-8-4-12(5-9-15)18-19(13-2-6-14(20)7-3-13)26-16(21-18)10-11-17(22)23/h2-9H,10-11H2,1H3,(H,22,23).
What are the key properties of 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid?
3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 389.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 11949393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).