About N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide
N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 66690349) has the molecular formula C20H15Cl2FN4OS
and a molecular weight of 449.34 g/mol. Its IUPAC name is N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide.
Molecular Properties
| Compound Name | N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide |
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| PubChem CID | 66690349 |
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| Molecular Formula | C20H15Cl2FN4OS |
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| Molecular Weight | 449.34 g/mol |
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| Exact Mass | 448.03 |
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| IUPAC Name | N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide |
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| SMILES | Cc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(-c2ccc(F)cc2Cl)c1C#N |
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| InChI | InChI=1S/C20H15Cl2FN4OS/c1-11-6-17(25-10-27(2)3)16(22)8-18(11)28-20-14(9-24)19(26-29-20)13-5-4-12(23)7-15(13)21/h4-8,10H,1-3H3/b25-10+ |
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| InChIKey | TZGJEKVLAKUGDW-KIBLKLHPSA-N |
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| XLogP | 6.45 |
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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 | 5 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 449.34 |
| LogP ≤ 5 | 6.45 |
| 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'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide (CID 66690349) is N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide is Cc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(-c2ccc(F)cc2Cl)c1C#N.
What is the InChIKey of N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is TZGJEKVLAKUGDW-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H15Cl2FN4OS/c1-11-6-17(25-10-27(2)3)16(22)8-18(11)28-20-14(9-24)19(26-29-20)13-5-4-12(23)7-15(13)21/h4-8,10H,1-3H3/b25-10+.
What are the key properties of N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 449.34 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 66690349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).