1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C18H14N2O4S — CID 650472

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14N2O4S/c21-14(13-6-7-15-16(10-13)23-9-8-22-15)11-25-18-20-19-17(24-18)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyWZDNZUCBCHPRSS-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.48
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 650472) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID650472
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14N2O4S/c21-14(13-6-7-15-16(10-13)23-9-8-22-15)11-25-18-20-19-17(24-18)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyWZDNZUCBCHPRSS-UHFFFAOYSA-N
XLogP3.48
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 650472) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is WZDNZUCBCHPRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c21-14(13-6-7-15-16(10-13)23-9-8-22-15)11-25-18-20-19-17(24-18)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 354.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 650472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).