2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole

C21H14BrFN2OS — CID 142316176

IUPAC2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(Cc3cccc(Br)c3)o2)c(-c2ccsc2)c1
InChIInChI=1S/C21H14BrFN2OS/c22-17-3-1-2-14(10-17)11-21-25-24-20(26-21)7-5-15-4-6-18(23)12-19(15)16-8-9-27-13-16/h1-10,12-13H,11H2/b7-5+
InChIKeyHBGYHBNFJOEOJJ-FNORWQNLSA-N
MW441.33 g/mol
LogP6.46
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole

2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole (PubChem CID 142316176) has the molecular formula C21H14BrFN2OS and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole
PubChem CID142316176
Molecular FormulaC21H14BrFN2OS
Molecular Weight441.33 g/mol
Exact Mass440.00
IUPAC Name2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(Cc3cccc(Br)c3)o2)c(-c2ccsc2)c1
InChIInChI=1S/C21H14BrFN2OS/c22-17-3-1-2-14(10-17)11-21-25-24-20(26-21)7-5-15-4-6-18(23)12-19(15)16-8-9-27-13-16/h1-10,12-13H,11H2/b7-5+
InChIKeyHBGYHBNFJOEOJJ-FNORWQNLSA-N
XLogP6.46
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole (CID 142316176) is 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole is Fc1ccc(/C=C/c2nnc(Cc3cccc(Br)c3)o2)c(-c2ccsc2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is HBGYHBNFJOEOJJ-FNORWQNLSA-N. The full InChI is InChI=1S/C21H14BrFN2OS/c22-17-3-1-2-14(10-17)11-21-25-24-20(26-21)7-5-15-4-6-18(23)12-19(15)16-8-9-27-13-16/h1-10,12-13H,11H2/b7-5+.
What are the key properties of 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole?
2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 441.33 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 142316176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).