2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C18H16N2O4S — CID 4879714

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCC3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C18H16N2O4S/c1-21-13-8-6-12(7-9-13)17-19-20-18(24-17)25-11-14-10-22-15-4-2-3-5-16(15)23-14/h2-9,14H,10-11H2,1H3
InChIKeyGJRAOFSOAZBXCY-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.68
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 4879714) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID4879714
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCC3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C18H16N2O4S/c1-21-13-8-6-12(7-9-13)17-19-20-18(24-17)25-11-14-10-22-15-4-2-3-5-16(15)23-14/h2-9,14H,10-11H2,1H3
InChIKeyGJRAOFSOAZBXCY-UHFFFAOYSA-N
XLogP3.68
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 4879714) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCC3COc4ccccc4O3)o2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is GJRAOFSOAZBXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-21-13-8-6-12(7-9-13)17-19-20-18(24-17)25-11-14-10-22-15-4-2-3-5-16(15)23-14/h2-9,14H,10-11H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 356.40 g/mol, XLogP of 3.68, 5 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-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 4879714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).