2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

C17H14N2O3S — CID 2222060

IUPAC2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(COc2ccccc2)o1)c1ccccc1
InChIInChI=1S/C17H14N2O3S/c20-15(13-7-3-1-4-8-13)12-23-17-19-18-16(22-17)11-21-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyHVCWLOQZJOJWHR-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.62
Rot. Bonds7

About 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 2222060) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID2222060
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(COc2ccccc2)o1)c1ccccc1
InChIInChI=1S/C17H14N2O3S/c20-15(13-7-3-1-4-8-13)12-23-17-19-18-16(22-17)11-21-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyHVCWLOQZJOJWHR-UHFFFAOYSA-N
XLogP3.62
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 2222060) is 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(COc2ccccc2)o1)c1ccccc1.
What is the InChIKey of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is HVCWLOQZJOJWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-15(13-7-3-1-4-8-13)12-23-17-19-18-16(22-17)11-21-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 326.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2222060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).