About N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66690122) has the molecular formula C18H20ClFN4OS
and a molecular weight of 394.90 g/mol. Its IUPAC name is N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
Molecular Properties
| Compound Name | N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide |
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| PubChem CID | 66690122 |
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| Molecular Formula | C18H20ClFN4OS |
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| Molecular Weight | 394.90 g/mol |
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| Exact Mass | 394.10 |
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| IUPAC Name | N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide |
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| SMILES | CCN(C)/C=N/c1cc(C)c(Oc2snc(C(C)(C)F)c2C#N)cc1Cl |
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| InChI | InChI=1S/C18H20ClFN4OS/c1-6-24(5)10-22-14-7-11(2)15(8-13(14)19)25-17-12(9-21)16(23-26-17)18(3,4)20/h7-8,10H,6H2,1-5H3/b22-10+ |
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| InChIKey | GNFJCFWZNGQHRK-LSHDLFTRSA-N |
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| XLogP | 5.59 |
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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 | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 394.90 |
| LogP ≤ 5 | 5.59 |
| 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-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 66690122) is N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2snc(C(C)(C)F)c2C#N)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is GNFJCFWZNGQHRK-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H20ClFN4OS/c1-6-24(5)10-22-14-7-11(2)15(8-13(14)19)25-17-12(9-21)16(23-26-17)18(3,4)20/h7-8,10H,6H2,1-5H3/b22-10+.
What are the key properties of N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 394.90 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66690122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).