5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid

C18H16FNO3S — CID 21408827

IUPAC5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.Fc1ccc(-c2ccc(-c3cnco3)cc2)cc1
InChIInChI=1S/C15H10FNO.C3H6O2S/c16-14-7-5-12(6-8-14)11-1-3-13(4-2-11)15-9-17-10-18-15;1-2(6)3(4)5/h1-10H;2,6H,1H3,(H,4,5)
InChIKeyXNWCYQQYEORTCI-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.54
Rot. Bonds3

About 5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid

5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid (PubChem CID 21408827) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid
PubChem CID21408827
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Name5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.Fc1ccc(-c2ccc(-c3cnco3)cc2)cc1
InChIInChI=1S/C15H10FNO.C3H6O2S/c16-14-7-5-12(6-8-14)11-1-3-13(4-2-11)15-9-17-10-18-15;1-2(6)3(4)5/h1-10H;2,6H,1H3,(H,4,5)
InChIKeyXNWCYQQYEORTCI-UHFFFAOYSA-N
XLogP4.54
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1,3-oxazol-5-yl)phenyl]phenol;2-sulfanylpropanoic acid
CID 21409103
5-[4-(4-nitrophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid
CID 21408617
1-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 22316930
5-[4-(4-chlorophenyl)phenyl]-1,3-oxazole
CID 21408358
5-(4-methylphenyl)-1,3-oxazole;4-(1,3-oxazol-5-yl)aniline
CID 159378893
2-(4-fluorophenyl)-6-(1,3-oxazol-5-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773595
1-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanethiol
CID 163427168
(2R)-N-[4-(1,3-oxazol-5-yl)phenyl]-2-phenoxypropanamide
CID 99633929
N-[2-(methylamino)propyl]-4-(1,3-oxazol-5-yl)benzamide
CID 120826619
3-(ethylamino)-2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 62853092
[(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate
CID 97313933
2,2-dimethyl-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 2806322

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid?
The IUPAC name of 5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid (CID 21408827) is 5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid.
What is the SMILES notation for 5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid?
The canonical SMILES for 5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid is CC(S)C(=O)O.Fc1ccc(-c2ccc(-c3cnco3)cc2)cc1.
What is the InChIKey of 5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid?
The InChIKey is XNWCYQQYEORTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO.C3H6O2S/c16-14-7-5-12(6-8-14)11-1-3-13(4-2-11)15-9-17-10-18-15;1-2(6)3(4)5/h1-10H;2,6H,1H3,(H,4,5).
What are the key properties of 5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid?
5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid has a molecular weight of 345.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)phenyl]-1,3-oxazole;2-sulfanylpropanoic acid is sourced from PubChem (CID 21408827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).