About benzene;3-prop-2-enyl-1,2-thiazole
benzene;3-prop-2-enyl-1,2-thiazole (PubChem CID 174821842) has the molecular formula C12H13NS
and a molecular weight of 203.31 g/mol. Its IUPAC name is benzene;3-prop-2-enyl-1,2-thiazole.
Molecular Properties
| Compound Name | benzene;3-prop-2-enyl-1,2-thiazole |
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| PubChem CID | 174821842 |
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| Molecular Formula | C12H13NS |
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| Molecular Weight | 203.31 g/mol |
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| Exact Mass | 203.08 |
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| IUPAC Name | benzene;3-prop-2-enyl-1,2-thiazole |
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| SMILES | C=CCc1ccsn1.c1ccccc1 |
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| InChI | InChI=1S/C6H7NS.C6H6/c1-2-3-6-4-5-8-7-6;1-2-4-6-5-3-1/h2,4-5H,1,3H2;1-6H |
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| InChIKey | MQHQXQJFPJPINW-UHFFFAOYSA-N |
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| XLogP | 3.56 |
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| TPSA | 12.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 14 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 203.31 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzene;3-prop-2-enyl-1,2-thiazole?
The IUPAC name of benzene;3-prop-2-enyl-1,2-thiazole (CID 174821842) is benzene;3-prop-2-enyl-1,2-thiazole.
What is the SMILES notation for benzene;3-prop-2-enyl-1,2-thiazole?
The canonical SMILES for benzene;3-prop-2-enyl-1,2-thiazole is C=CCc1ccsn1.c1ccccc1.
What is the InChIKey of benzene;3-prop-2-enyl-1,2-thiazole?
The InChIKey is MQHQXQJFPJPINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS.C6H6/c1-2-3-6-4-5-8-7-6;1-2-4-6-5-3-1/h2,4-5H,1,3H2;1-6H.
What are the key properties of benzene;3-prop-2-enyl-1,2-thiazole?
benzene;3-prop-2-enyl-1,2-thiazole has a molecular weight of 203.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-prop-2-enyl-1,2-thiazole is sourced from PubChem (CID 174821842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).