2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole

C14H8BrFN2OS — CID 127041022

IUPAC2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1cccc(-c2nnc(/C=C/c3ccc(Br)s3)o2)c1
InChIInChI=1S/C14H8BrFN2OS/c15-12-6-4-11(20-12)5-7-13-17-18-14(19-13)9-2-1-3-10(16)8-9/h1-8H/b7-5+
InChIKeyJTZUBHBHWLOCRO-FNORWQNLSA-N
MW351.20 g/mol
LogP4.87
Rot. Bonds3

About 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole

2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 127041022) has the molecular formula C14H8BrFN2OS and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
PubChem CID127041022
Molecular FormulaC14H8BrFN2OS
Molecular Weight351.20 g/mol
Exact Mass349.95
IUPAC Name2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1cccc(-c2nnc(/C=C/c3ccc(Br)s3)o2)c1
InChIInChI=1S/C14H8BrFN2OS/c15-12-6-4-11(20-12)5-7-13-17-18-14(19-13)9-2-1-3-10(16)8-9/h1-8H/b7-5+
InChIKeyJTZUBHBHWLOCRO-FNORWQNLSA-N
XLogP4.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole (CID 127041022) is 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole is Fc1cccc(-c2nnc(/C=C/c3ccc(Br)s3)o2)c1.
What is the InChIKey of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is JTZUBHBHWLOCRO-FNORWQNLSA-N. The full InChI is InChI=1S/C14H8BrFN2OS/c15-12-6-4-11(20-12)5-7-13-17-18-14(19-13)9-2-1-3-10(16)8-9/h1-8H/b7-5+.
What are the key properties of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole?
2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 351.20 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 127041022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).