4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole

C12H4Br2F2N2S — CID 151920251

IUPAC4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole
SMILESFc1c(F)c(-c2ccccc2Br)c2nsnc2c1Br
InChIInChI=1S/C12H4Br2F2N2S/c13-6-4-2-1-3-5(6)7-9(15)10(16)8(14)12-11(7)17-19-18-12/h1-4H
InChIKeySWPQYFJSDQMWJQ-UHFFFAOYSA-N
MW406.05 g/mol
LogP5.16
Rot. Bonds1

About 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole

4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 151920251) has the molecular formula C12H4Br2F2N2S and a molecular weight of 406.05 g/mol. Its IUPAC name is 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID151920251
Molecular FormulaC12H4Br2F2N2S
Molecular Weight406.05 g/mol
Exact Mass403.84
IUPAC Name4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole
SMILESFc1c(F)c(-c2ccccc2Br)c2nsnc2c1Br
InChIInChI=1S/C12H4Br2F2N2S/c13-6-4-2-1-3-5(6)7-9(15)10(16)8(14)12-11(7)17-19-18-12/h1-4H
InChIKeySWPQYFJSDQMWJQ-UHFFFAOYSA-N
XLogP5.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.05
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole
CID 102333705
4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 167061698
4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole
CID 170016840
4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
CID 91474988
1-bromo-2-(2-bromophenyl)-3-chlorobenzene
CID 67154117
3-(3-bromo-2-fluorophenyl)-4-(2-bromophenyl)-1,2-oxazol-5-amine
CID 107955344
1-bromo-2-[2-(2-fluorophenyl)phenyl]benzene
CID 168811602
1-(2-bromophenyl)-2-fluoro-3-methylbenzene
CID 151989119
1,2,3,4,9,10,11,12-octafluorotetraphenylene
CID 59855591
4-(2-bromophenyl)-2-(3-chloro-2-fluorophenyl)-5-methyl-1,3-thiazole
CID 79832738
tris(2-bromophenyl)-fluorosilane
CID 139169945
tris(2-bromophenyl)-fluorosilane
CID 132502813

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole (CID 151920251) is 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole is Fc1c(F)c(-c2ccccc2Br)c2nsnc2c1Br.
What is the InChIKey of 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is SWPQYFJSDQMWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2F2N2S/c13-6-4-2-1-3-5(6)7-9(15)10(16)8(14)12-11(7)17-19-18-12/h1-4H.
What are the key properties of 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole?
4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 406.05 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 151920251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).