4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

C15H17ClN2O3S — CID 155510866

IUPAC4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCCCc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C15H17ClN2O3S/c1-2-4-10-6-7-11(12(16)9-10)14-17-18-15(21-14)22-8-3-5-13(19)20/h6-7,9H,2-5,8H2,1H3,(H,19,20)
InChIKeyFYUHMAMRFJOYLY-UHFFFAOYSA-N
MW340.83 g/mol
LogP4.30
Rot. Bonds8

About 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 155510866) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID155510866
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCCCc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C15H17ClN2O3S/c1-2-4-10-6-7-11(12(16)9-10)14-17-18-15(21-14)22-8-3-5-13(19)20/h6-7,9H,2-5,8H2,1H3,(H,19,20)
InChIKeyFYUHMAMRFJOYLY-UHFFFAOYSA-N
XLogP4.30
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic 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 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 155510866) is 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is CCCc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1.
What is the InChIKey of 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is FYUHMAMRFJOYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-2-4-10-6-7-11(12(16)9-10)14-17-18-15(21-14)22-8-3-5-13(19)20/h6-7,9H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 340.83 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 155510866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).