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

C12H11ClN2O3S — CID 43352454

IUPAC2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESCC(SCc1noc(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C12H11ClN2O3S/c1-7(12(16)17)19-6-10-14-11(18-15-10)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyGMNCXRXBEBMDIB-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.10
Rot. Bonds5

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

2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (PubChem CID 43352454) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
PubChem CID43352454
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESCC(SCc1noc(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C12H11ClN2O3S/c1-7(12(16)17)19-6-10-14-11(18-15-10)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyGMNCXRXBEBMDIB-UHFFFAOYSA-N
XLogP3.10
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (CID 43352454) is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is CC(SCc1noc(-c2ccc(Cl)cc2)n1)C(=O)O.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The InChIKey is GMNCXRXBEBMDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-7(12(16)17)19-6-10-14-11(18-15-10)8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid has a molecular weight of 298.75 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43352454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).