About [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate
[5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate (PubChem CID 154545832) has the molecular formula C21H16ClF3N2O4S2
and a molecular weight of 516.95 g/mol. Its IUPAC name is [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate.
Molecular Properties
| Compound Name | [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate |
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| PubChem CID | 154545832 |
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| Molecular Formula | C21H16ClF3N2O4S2 |
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| Molecular Weight | 516.95 g/mol |
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| Exact Mass | 516.02 |
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| IUPAC Name | [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate |
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| SMILES | CS(=O)(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C2=NC2)c(Cl)c1 |
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| InChI | InChI=1S/C21H16ClF3N2O4S2/c1-33(28,29)31-10-18-19(11-30-14-6-7-15(16(22)8-14)17-9-26-17)32-20(27-18)12-2-4-13(5-3-12)21(23,24)25/h2-8H,9-11H2,1H3 |
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| InChIKey | PGLFBDGBMNIDPB-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 77.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.95 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate?
The IUPAC name of [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate (CID 154545832) is [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C2=NC2)c(Cl)c1.
What is the InChIKey of [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate?
The InChIKey is PGLFBDGBMNIDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4S2/c1-33(28,29)31-10-18-19(11-30-14-6-7-15(16(22)8-14)17-9-26-17)32-20(27-18)12-2-4-13(5-3-12)21(23,24)25/h2-8H,9-11H2,1H3.
What are the key properties of [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate?
[5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate has a molecular weight of 516.95 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 154545832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).