About 4-bromo-2-chloro-1,3-benzothiazole
4-bromo-2-chloro-1,3-benzothiazole (PubChem CID 2049865) has the molecular formula C7H3BrClNS
and a molecular weight of 248.53 g/mol. Its IUPAC name is 4-bromo-2-chloro-1,3-benzothiazole.
Molecular Properties
| Compound Name | 4-bromo-2-chloro-1,3-benzothiazole |
|---|
| PubChem CID | 2049865 |
|---|
| Molecular Formula | C7H3BrClNS |
|---|
| Molecular Weight | 248.53 g/mol |
|---|
| Exact Mass | 246.89 |
|---|
| IUPAC Name | 4-bromo-2-chloro-1,3-benzothiazole |
|---|
| SMILES | Clc1nc2c(Br)cccc2s1 |
|---|
| InChI | InChI=1S/C7H3BrClNS/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H |
|---|
| InChIKey | HWPFBBVUHHRYMR-UHFFFAOYSA-N |
|---|
| XLogP | 3.71 |
|---|
| TPSA | 12.89 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 11 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 248.53 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Analyze 4-bromo-2-chloro-1,3-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-chloro-1,3-benzothiazole?
The IUPAC name of 4-bromo-2-chloro-1,3-benzothiazole (CID 2049865) is 4-bromo-2-chloro-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-2-chloro-1,3-benzothiazole?
The canonical SMILES for 4-bromo-2-chloro-1,3-benzothiazole is Clc1nc2c(Br)cccc2s1.
What is the InChIKey of 4-bromo-2-chloro-1,3-benzothiazole?
The InChIKey is HWPFBBVUHHRYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNS/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H.
What are the key properties of 4-bromo-2-chloro-1,3-benzothiazole?
4-bromo-2-chloro-1,3-benzothiazole has a molecular weight of 248.53 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-1,3-benzothiazole is sourced from PubChem (CID 2049865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).