2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C17H15ClN2O3S — CID 2081781

IUPAC2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-21-14-6-2-12(3-7-14)16-19-20-17(23-16)24-11-10-22-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3
InChIKeyIWFFBAVKDWKRFA-UHFFFAOYSA-N
MW362.84 g/mol
LogP4.57
Rot. Bonds7

About 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 2081781) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID2081781
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-21-14-6-2-12(3-7-14)16-19-20-17(23-16)24-11-10-22-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3
InChIKeyIWFFBAVKDWKRFA-UHFFFAOYSA-N
XLogP4.57
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 2081781) is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is IWFFBAVKDWKRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-21-14-6-2-12(3-7-14)16-19-20-17(23-16)24-11-10-22-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 362.84 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2081781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).