About 2,1-benzothiazole
2,1-benzothiazole (PubChem CID 638008) has the molecular formula C7H5NS
and a molecular weight of 135.19 g/mol. Its IUPAC name is 2,1-benzothiazole.
Molecular Properties
| Compound Name | 2,1-benzothiazole |
|---|
| PubChem CID | 638008 |
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| Molecular Formula | C7H5NS |
|---|
| Molecular Weight | 135.19 g/mol |
|---|
| Exact Mass | 135.01 |
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| IUPAC Name | 2,1-benzothiazole |
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| SMILES | c1ccc2nscc2c1 |
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| InChI | InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-9-8-7/h1-5H |
|---|
| InChIKey | JGQPSDIWMGNAPE-UHFFFAOYSA-N |
|---|
| XLogP | 2.30 |
|---|
| TPSA | 12.89 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 9 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 135.19 |
| LogP ≤ 5 | 2.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 2,1-benzothiazole?
The IUPAC name of 2,1-benzothiazole (CID 638008) is 2,1-benzothiazole.
What is the SMILES notation for 2,1-benzothiazole?
The canonical SMILES for 2,1-benzothiazole is c1ccc2nscc2c1.
What is the InChIKey of 2,1-benzothiazole?
The InChIKey is JGQPSDIWMGNAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-9-8-7/h1-5H.
What are the key properties of 2,1-benzothiazole?
2,1-benzothiazole has a molecular weight of 135.19 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzothiazole is sourced from PubChem (CID 638008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).