3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid

C12H11FN2O3S — CID 43241511

IUPAC3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C12H11FN2O3S/c13-9-3-1-8(2-4-9)12-14-10(18-15-12)7-19-6-5-11(16)17/h1-4H,5-7H2,(H,16,17)
InChIKeyXSUOINYZOSIGSZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.58
Rot. Bonds6

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

3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (PubChem CID 43241511) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
PubChem CID43241511
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C12H11FN2O3S/c13-9-3-1-8(2-4-9)12-14-10(18-15-12)7-19-6-5-11(16)17/h1-4H,5-7H2,(H,16,17)
InChIKeyXSUOINYZOSIGSZ-UHFFFAOYSA-N
XLogP2.58
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43245014
2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid
CID 120552836
2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine
CID 43249391
3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid
CID 122009623
2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
N-(4-fluorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762327
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-ynylamino]acetic acid
CID 79269993
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66218111
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 110323526
N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 3046126
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (CID 43241511) is 3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The InChIKey is XSUOINYZOSIGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c13-9-3-1-8(2-4-9)12-14-10(18-15-12)7-19-6-5-11(16)17/h1-4H,5-7H2,(H,16,17).
What are the key properties of 3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43241511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).