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

C14H6Br2N2S3 — CID 22381654

IUPAC4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1
InChIInChI=1S/C14H6Br2N2S3/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
InChIKeyZIIMIGRZSUYQGW-UHFFFAOYSA-N
MW458.23 g/mol
LogP6.67
Rot. Bonds2

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

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 22381654) has the molecular formula C14H6Br2N2S3 and a molecular weight of 458.23 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID22381654
Molecular FormulaC14H6Br2N2S3
Molecular Weight458.23 g/mol
Exact Mass455.81
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1
InChIInChI=1S/C14H6Br2N2S3/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
InChIKeyZIIMIGRZSUYQGW-UHFFFAOYSA-N
XLogP6.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.23
LogP ≤ 56.67
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-bromothiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole (CID 22381654) is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole is Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is ZIIMIGRZSUYQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2N2S3/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-bromothiophen-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 458.23 g/mol, XLogP of 6.67, 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-bromothiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 22381654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).