4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole

C10H3BrF2N2S2 — CID 102333705

IUPAC4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole
SMILESFc1c(F)c(-c2ccsc2)c2nsnc2c1Br
InChIInChI=1S/C10H3BrF2N2S2/c11-6-8(13)7(12)5(4-1-2-16-3-4)9-10(6)15-17-14-9/h1-3H
InChIKeyKSDYIGWVHUNKFH-UHFFFAOYSA-N
MW333.18 g/mol
LogP4.46
Rot. Bonds1

About 4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole

4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole (PubChem CID 102333705) has the molecular formula C10H3BrF2N2S2 and a molecular weight of 333.18 g/mol. Its IUPAC name is 4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole
PubChem CID102333705
Molecular FormulaC10H3BrF2N2S2
Molecular Weight333.18 g/mol
Exact Mass331.89
IUPAC Name4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole
SMILESFc1c(F)c(-c2ccsc2)c2nsnc2c1Br
InChIInChI=1S/C10H3BrF2N2S2/c11-6-8(13)7(12)5(4-1-2-16-3-4)9-10(6)15-17-14-9/h1-3H
InChIKeyKSDYIGWVHUNKFH-UHFFFAOYSA-N
XLogP4.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-5,6-difluoro-7-thiophen-3-yl-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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole (CID 102333705) is 4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole is Fc1c(F)c(-c2ccsc2)c2nsnc2c1Br.
What is the InChIKey of 4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole?
The InChIKey is KSDYIGWVHUNKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrF2N2S2/c11-6-8(13)7(12)5(4-1-2-16-3-4)9-10(6)15-17-14-9/h1-3H.
What are the key properties of 4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole?
4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole has a molecular weight of 333.18 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 102333705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).