About 2-bromo-1,3-thiazole-5-carbaldehyde
2-bromo-1,3-thiazole-5-carbaldehyde (PubChem CID 2773259) has the molecular formula C4H2BrNOS
and a molecular weight of 192.04 g/mol. Its IUPAC name is 2-bromo-1,3-thiazole-5-carbaldehyde.
Molecular Properties
| Compound Name | 2-bromo-1,3-thiazole-5-carbaldehyde |
|---|
| PubChem CID | 2773259 |
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| Molecular Formula | C4H2BrNOS |
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| Molecular Weight | 192.04 g/mol |
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| Exact Mass | 190.90 |
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| IUPAC Name | 2-bromo-1,3-thiazole-5-carbaldehyde |
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| SMILES | O=Cc1cnc(Br)s1 |
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| InChI | InChI=1S/C4H2BrNOS/c5-4-6-1-3(2-7)8-4/h1-2H |
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| InChIKey | DJUWIZUEHXRECB-UHFFFAOYSA-N |
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| XLogP | 1.72 |
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| TPSA | 29.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 192.04 |
| LogP ≤ 5 | 1.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-bromo-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-bromo-1,3-thiazole-5-carbaldehyde (CID 2773259) is 2-bromo-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-bromo-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-bromo-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(Br)s1.
What is the InChIKey of 2-bromo-1,3-thiazole-5-carbaldehyde?
The InChIKey is DJUWIZUEHXRECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNOS/c5-4-6-1-3(2-7)8-4/h1-2H.
What are the key properties of 2-bromo-1,3-thiazole-5-carbaldehyde?
2-bromo-1,3-thiazole-5-carbaldehyde has a molecular weight of 192.04 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 2773259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).