[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate

C19H16N2O5S — CID 4786385

IUPAC[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C19H16N2O5S/c22-18(12-27-13-6-2-1-3-7-13)24-11-17-20-21-19(26-17)16-10-23-14-8-4-5-9-15(14)25-16/h1-9,16H,10-12H2
InChIKeyWZWSXEWKDGMGSH-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.42
Rot. Bonds6

About [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate

[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate (PubChem CID 4786385) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate
PubChem CID4786385
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C19H16N2O5S/c22-18(12-27-13-6-2-1-3-7-13)24-11-17-20-21-19(26-17)16-10-23-14-8-4-5-9-15(14)25-16/h1-9,16H,10-12H2
InChIKeyWZWSXEWKDGMGSH-UHFFFAOYSA-N
XLogP3.42
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate?
The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate (CID 4786385) is [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCc1nnc(C2COc3ccccc3O2)o1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate?
The InChIKey is WZWSXEWKDGMGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c22-18(12-27-13-6-2-1-3-7-13)24-11-17-20-21-19(26-17)16-10-23-14-8-4-5-9-15(14)25-16/h1-9,16H,10-12H2.
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate?
[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate has a molecular weight of 384.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate is sourced from PubChem (CID 4786385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).