4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C13H10ClFN4O4S — CID 139461569

IUPAC4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCSCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN4O4S/c1-24-5-4-21-12-10(16-23-18-12)11-17-22-13(20)19(11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyPXHLKTGVJMIFCY-UHFFFAOYSA-N
MW372.77 g/mol
LogP2.41
Rot. Bonds6

About 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 139461569) has the molecular formula C13H10ClFN4O4S and a molecular weight of 372.77 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID139461569
Molecular FormulaC13H10ClFN4O4S
Molecular Weight372.77 g/mol
Exact Mass372.01
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCSCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN4O4S/c1-24-5-4-21-12-10(16-23-18-12)11-17-22-13(20)19(11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3
InChIKeyPXHLKTGVJMIFCY-UHFFFAOYSA-N
XLogP2.41
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one 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-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 139461569) is 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CSCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is PXHLKTGVJMIFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O4S/c1-24-5-4-21-12-10(16-23-18-12)11-17-22-13(20)19(11)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 372.77 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 139461569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).