2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C18H16ClFN2O4S — CID 1115131

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCc3c(F)cccc3Cl)o2)cc(OC)c1OC
InChIInChI=1S/C18H16ClFN2O4S/c1-23-14-7-10(8-15(24-2)16(14)25-3)17-21-22-18(26-17)27-9-11-12(19)5-4-6-13(11)20/h4-8H,9H2,1-3H3
InChIKeyLUPVTKWGIRNKRX-UHFFFAOYSA-N
MW410.85 g/mol
LogP4.85
Rot. Bonds7

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 1115131) has the molecular formula C18H16ClFN2O4S and a molecular weight of 410.85 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID1115131
Molecular FormulaC18H16ClFN2O4S
Molecular Weight410.85 g/mol
Exact Mass410.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCc3c(F)cccc3Cl)o2)cc(OC)c1OC
InChIInChI=1S/C18H16ClFN2O4S/c1-23-14-7-10(8-15(24-2)16(14)25-3)17-21-22-18(26-17)27-9-11-12(19)5-4-6-13(11)20/h4-8H,9H2,1-3H3
InChIKeyLUPVTKWGIRNKRX-UHFFFAOYSA-N
XLogP4.85
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 1115131) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(SCc3c(F)cccc3Cl)o2)cc(OC)c1OC.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is LUPVTKWGIRNKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4S/c1-23-14-7-10(8-15(24-2)16(14)25-3)17-21-22-18(26-17)27-9-11-12(19)5-4-6-13(11)20/h4-8H,9H2,1-3H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 410.85 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 1115131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).