2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole

C12H4Br4N2OS — CID 110191403

IUPAC2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole
SMILESBrc1cccc(-c2nnc(-c3sc(Br)c(Br)c3Br)o2)c1
InChIInChI=1S/C12H4Br4N2OS/c13-6-3-1-2-5(4-6)11-17-18-12(19-11)9-7(14)8(15)10(16)20-9/h1-4H
InChIKeyUEUVMXSDCWNQPD-UHFFFAOYSA-N
MW543.86 g/mol
LogP6.52
Rot. Bonds2

About 2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole

2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 110191403) has the molecular formula C12H4Br4N2OS and a molecular weight of 543.86 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole
PubChem CID110191403
Molecular FormulaC12H4Br4N2OS
Molecular Weight543.86 g/mol
Exact Mass539.68
IUPAC Name2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole
SMILESBrc1cccc(-c2nnc(-c3sc(Br)c(Br)c3Br)o2)c1
InChIInChI=1S/C12H4Br4N2OS/c13-6-3-1-2-5(4-6)11-17-18-12(19-11)9-7(14)8(15)10(16)20-9/h1-4H
InChIKeyUEUVMXSDCWNQPD-UHFFFAOYSA-N
XLogP6.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.86
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole (CID 110191403) is 2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole is Brc1cccc(-c2nnc(-c3sc(Br)c(Br)c3Br)o2)c1.
What is the InChIKey of 2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is UEUVMXSDCWNQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br4N2OS/c13-6-3-1-2-5(4-6)11-17-18-12(19-11)9-7(14)8(15)10(16)20-9/h1-4H.
What are the key properties of 2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole?
2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 543.86 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-(3,4,5-tribromothiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 110191403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).