2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole

C16H13FN2O2S — CID 653057

IUPAC2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1cccc(CSc2nnc(-c3ccc(F)cc3)o2)c1
InChIInChI=1S/C16H13FN2O2S/c1-20-14-4-2-3-11(9-14)10-22-16-19-18-15(21-16)12-5-7-13(17)8-6-12/h2-9H,10H2,1H3
InChIKeyNEFMVTBWHHAFLN-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.18
Rot. Bonds5

About 2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 653057) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID653057
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1cccc(CSc2nnc(-c3ccc(F)cc3)o2)c1
InChIInChI=1S/C16H13FN2O2S/c1-20-14-4-2-3-11(9-14)10-22-16-19-18-15(21-16)12-5-7-13(17)8-6-12/h2-9H,10H2,1H3
InChIKeyNEFMVTBWHHAFLN-UHFFFAOYSA-N
XLogP4.18
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 653057) is 2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole is COc1cccc(CSc2nnc(-c3ccc(F)cc3)o2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is NEFMVTBWHHAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-20-14-4-2-3-11(9-14)10-22-16-19-18-15(21-16)12-5-7-13(17)8-6-12/h2-9H,10H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 316.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 653057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).