2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole

C18H15FN2O4S — CID 51209152

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccccc1OCCSc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C18H15FN2O4S/c19-12-5-1-2-6-13(12)22-9-10-26-18-21-20-17(25-18)16-11-23-14-7-3-4-8-15(14)24-16/h1-8,16H,9-11H2
InChIKeyHCBFIWKUPNYIBG-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.89
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 51209152) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID51209152
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccccc1OCCSc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C18H15FN2O4S/c19-12-5-1-2-6-13(12)22-9-10-26-18-21-20-17(25-18)16-11-23-14-7-3-4-8-15(14)24-16/h1-8,16H,9-11H2
InChIKeyHCBFIWKUPNYIBG-UHFFFAOYSA-N
XLogP3.89
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 51209152) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole is Fc1ccccc1OCCSc1nnc(C2COc3ccccc3O2)o1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is HCBFIWKUPNYIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c19-12-5-1-2-6-13(12)22-9-10-26-18-21-20-17(25-18)16-11-23-14-7-3-4-8-15(14)24-16/h1-8,16H,9-11H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 374.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 51209152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).