4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole

C14H6Br2N2S3 — CID 101415080

IUPAC4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2cc(-c3ccc(Br)s3)c3nsnc3c2)s1
InChIInChI=1S/C14H6Br2N2S3/c15-12-3-1-10(19-12)7-5-8(11-2-4-13(16)20-11)14-9(6-7)17-21-18-14/h1-6H
InChIKeyMATWMVYJOYZPHG-UHFFFAOYSA-N
MW458.23 g/mol
LogP6.67
Rot. Bonds2

About 4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole

4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 101415080) has the molecular formula C14H6Br2N2S3 and a molecular weight of 458.23 g/mol. Its IUPAC name is 4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID101415080
Molecular FormulaC14H6Br2N2S3
Molecular Weight458.23 g/mol
Exact Mass455.81
IUPAC Name4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2cc(-c3ccc(Br)s3)c3nsnc3c2)s1
InChIInChI=1S/C14H6Br2N2S3/c15-12-3-1-10(19-12)7-5-8(11-2-4-13(16)20-11)14-9(6-7)17-21-18-14/h1-6H
InChIKeyMATWMVYJOYZPHG-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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Related Compounds

7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 137490929
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-bromo-7-(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;7-[4-(1,2,2-triphenylethenyl)phenyl]-4-[5-[4-(1,2,2-triphenylethenyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 161251735
4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine
CID 132938996
4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 170274895
7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 130222216
4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
CID 132539034
[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methanamine
CID 170943912
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine
CID 157485731
2-bromo-5-[11,17,23-tris(5-bromothiophen-2-yl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]thiophene
CID 101401774
4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole
CID 123451696
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
5,10-bis(5-bromothiophen-2-yl)pyrazino[2,3-g]quinoxaline
CID 138493359

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole (CID 101415080) is 4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole is Brc1ccc(-c2cc(-c3ccc(Br)s3)c3nsnc3c2)s1.
What is the InChIKey of 4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is MATWMVYJOYZPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2N2S3/c15-12-3-1-10(19-12)7-5-8(11-2-4-13(16)20-11)14-9(6-7)17-21-18-14/h1-6H.
What are the key properties of 4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole?
4,6-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 4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 101415080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).