About N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66689933) has the molecular formula C22H20ClFN4OS
and a molecular weight of 442.95 g/mol. Its IUPAC name is N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
Molecular Properties
| Compound Name | N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide |
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| PubChem CID | 66689933 |
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| Molecular Formula | C22H20ClFN4OS |
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| Molecular Weight | 442.95 g/mol |
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| Exact Mass | 442.10 |
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| IUPAC Name | N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide |
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| SMILES | CCN(C)/C=N/c1cc(C)c(Oc2snc(-c3ccc(F)cc3Cl)c2C#N)cc1C |
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| InChI | InChI=1S/C22H20ClFN4OS/c1-5-28(4)12-26-19-8-14(3)20(9-13(19)2)29-22-17(11-25)21(27-30-22)16-7-6-15(24)10-18(16)23/h6-10,12H,5H2,1-4H3/b26-12+ |
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| InChIKey | WLOBXTRNPBWRNH-RPPGKUMJSA-N |
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| XLogP | 6.49 |
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| TPSA | 61.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 442.95 |
| LogP ≤ 5 | 6.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 66689933) is N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2snc(-c3ccc(F)cc3Cl)c2C#N)cc1C.
What is the InChIKey of N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is WLOBXTRNPBWRNH-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H20ClFN4OS/c1-5-28(4)12-26-19-8-14(3)20(9-13(19)2)29-22-17(11-25)21(27-30-22)16-7-6-15(24)10-18(16)23/h6-10,12H,5H2,1-4H3/b26-12+.
What are the key properties of N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 442.95 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66689933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).