3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C13H8BrFN2O2S — CID 47448978

IUPAC3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2cccs2)nn1Cc1cc(Br)ccc1F
InChIInChI=1S/C13H8BrFN2O2S/c14-9-3-4-10(15)8(6-9)7-17-13(18)19-12(16-17)11-2-1-5-20-11/h1-6H,7H2
InChIKeyIMVKYQWFTDVGJR-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.51
Rot. Bonds3

About 3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 47448978) has the molecular formula C13H8BrFN2O2S and a molecular weight of 355.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID47448978
Molecular FormulaC13H8BrFN2O2S
Molecular Weight355.19 g/mol
Exact Mass353.95
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2cccs2)nn1Cc1cc(Br)ccc1F
InChIInChI=1S/C13H8BrFN2O2S/c14-9-3-4-10(15)8(6-9)7-17-13(18)19-12(16-17)11-2-1-5-20-11/h1-6H,7H2
InChIKeyIMVKYQWFTDVGJR-UHFFFAOYSA-N
XLogP3.51
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 47448978) is 3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is O=c1oc(-c2cccs2)nn1Cc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is IMVKYQWFTDVGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O2S/c14-9-3-4-10(15)8(6-9)7-17-13(18)19-12(16-17)11-2-1-5-20-11/h1-6H,7H2.
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 355.19 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 47448978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).