4-bromo-2,1-benzothiazole

C7H4BrNS — CID 53484539

IUPAC4-bromo-2,1-benzothiazole
SMILESBrc1cccc2nscc12
InChIInChI=1S/C7H4BrNS/c8-6-2-1-3-7-5(6)4-10-9-7/h1-4H
InChIKeyAELWJALNBCCSLX-UHFFFAOYSA-N
MW214.09 g/mol
LogP3.06
Rot. Bonds

About 4-bromo-2,1-benzothiazole

4-bromo-2,1-benzothiazole (PubChem CID 53484539) has the molecular formula C7H4BrNS and a molecular weight of 214.09 g/mol. Its IUPAC name is 4-bromo-2,1-benzothiazole.

Molecular Properties

Compound Name4-bromo-2,1-benzothiazole
PubChem CID53484539
Molecular FormulaC7H4BrNS
Molecular Weight214.09 g/mol
Exact Mass212.92
IUPAC Name4-bromo-2,1-benzothiazole
SMILESBrc1cccc2nscc12
InChIInChI=1S/C7H4BrNS/c8-6-2-1-3-7-5(6)4-10-9-7/h1-4H
InChIKeyAELWJALNBCCSLX-UHFFFAOYSA-N
XLogP3.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2,1-benzothiazole 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-2,1-benzothiazole?
The IUPAC name of 4-bromo-2,1-benzothiazole (CID 53484539) is 4-bromo-2,1-benzothiazole.
What is the SMILES notation for 4-bromo-2,1-benzothiazole?
The canonical SMILES for 4-bromo-2,1-benzothiazole is Brc1cccc2nscc12.
What is the InChIKey of 4-bromo-2,1-benzothiazole?
The InChIKey is AELWJALNBCCSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNS/c8-6-2-1-3-7-5(6)4-10-9-7/h1-4H.
What are the key properties of 4-bromo-2,1-benzothiazole?
4-bromo-2,1-benzothiazole has a molecular weight of 214.09 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,1-benzothiazole is sourced from PubChem (CID 53484539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).