4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole

C14H6Br2N2O2S — CID 22951924

IUPAC4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)o3)c3nsnc23)o1
InChIInChI=1S/C14H6Br2N2O2S/c15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h1-6H
InChIKeyJIKVWHSAPUDDRJ-UHFFFAOYSA-N
MW426.09 g/mol
LogP5.74
Rot. Bonds2

About 4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole

4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole (PubChem CID 22951924) has the molecular formula C14H6Br2N2O2S and a molecular weight of 426.09 g/mol. Its IUPAC name is 4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole
PubChem CID22951924
Molecular FormulaC14H6Br2N2O2S
Molecular Weight426.09 g/mol
Exact Mass423.85
IUPAC Name4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)o3)c3nsnc23)o1
InChIInChI=1S/C14H6Br2N2O2S/c15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h1-6H
InChIKeyJIKVWHSAPUDDRJ-UHFFFAOYSA-N
XLogP5.74
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.09
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole (CID 22951924) is 4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole is Brc1ccc(-c2ccc(-c3ccc(Br)o3)c3nsnc23)o1.
What is the InChIKey of 4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is JIKVWHSAPUDDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2N2O2S/c15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h1-6H.
What are the key properties of 4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 426.09 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromofuran-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 22951924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).