2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole

C20H15ClFN3O2S2 — CID 24573592

IUPAC2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCc2csc(-c3ccccc3Cl)n2)o1
InChIInChI=1S/C20H15ClFN3O2S2/c1-12(26-15-8-6-13(22)7-9-15)18-24-25-20(27-18)29-11-14-10-28-19(23-14)16-4-2-3-5-17(16)21/h2-10,12H,11H2,1H3
InChIKeyOBNUFVJJKKCVLP-UHFFFAOYSA-N
MW447.94 g/mol
LogP6.42
Rot. Bonds7

About 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole

2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole (PubChem CID 24573592) has the molecular formula C20H15ClFN3O2S2 and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
PubChem CID24573592
Molecular FormulaC20H15ClFN3O2S2
Molecular Weight447.94 g/mol
Exact Mass447.03
IUPAC Name2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCc2csc(-c3ccccc3Cl)n2)o1
InChIInChI=1S/C20H15ClFN3O2S2/c1-12(26-15-8-6-13(22)7-9-15)18-24-25-20(27-18)29-11-14-10-28-19(23-14)16-4-2-3-5-17(16)21/h2-10,12H,11H2,1H3
InChIKeyOBNUFVJJKKCVLP-UHFFFAOYSA-N
XLogP6.42
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole (CID 24573592) is 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole is CC(Oc1ccc(F)cc1)c1nnc(SCc2csc(-c3ccccc3Cl)n2)o1.
What is the InChIKey of 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The InChIKey is OBNUFVJJKKCVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S2/c1-12(26-15-8-6-13(22)7-9-15)18-24-25-20(27-18)29-11-14-10-28-19(23-14)16-4-2-3-5-17(16)21/h2-10,12H,11H2,1H3.
What are the key properties of 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole has a molecular weight of 447.94 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 24573592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).