2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole

C13H9BrN2OS — CID 12969332

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole
SMILESCc1sc(-c2nnc(-c3ccccc3)o2)cc1Br
InChIInChI=1S/C13H9BrN2OS/c1-8-10(14)7-11(18-8)13-16-15-12(17-13)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyKDCWVOVWBYFYDO-UHFFFAOYSA-N
MW321.20 g/mol
LogP4.54
Rot. Bonds2

About 2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole

2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole (PubChem CID 12969332) has the molecular formula C13H9BrN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole
PubChem CID12969332
Molecular FormulaC13H9BrN2OS
Molecular Weight321.20 g/mol
Exact Mass319.96
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole
SMILESCc1sc(-c2nnc(-c3ccccc3)o2)cc1Br
InChIInChI=1S/C13H9BrN2OS/c1-8-10(14)7-11(18-8)13-16-15-12(17-13)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyKDCWVOVWBYFYDO-UHFFFAOYSA-N
XLogP4.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole (CID 12969332) is 2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole is Cc1sc(-c2nnc(-c3ccccc3)o2)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole?
The InChIKey is KDCWVOVWBYFYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS/c1-8-10(14)7-11(18-8)13-16-15-12(17-13)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole?
2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole has a molecular weight of 321.20 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 12969332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).