About N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide
N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide (PubChem CID 66690103) has the molecular formula C23H20ClF3N4OS
and a molecular weight of 492.95 g/mol. Its IUPAC name is N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide.
Molecular Properties
| Compound Name | N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide |
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| PubChem CID | 66690103 |
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| Molecular Formula | C23H20ClF3N4OS |
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| Molecular Weight | 492.95 g/mol |
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| Exact Mass | 492.10 |
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| IUPAC Name | N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide |
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| SMILES | Cc1cc(/N=C/N(C)C(C)C)c(Cl)cc1Oc1snc(-c2ccc(C(F)(F)F)cc2)c1C#N |
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| InChI | InChI=1S/C23H20ClF3N4OS/c1-13(2)31(4)12-29-19-9-14(3)20(10-18(19)24)32-22-17(11-28)21(30-33-22)15-5-7-16(8-6-15)23(25,26)27/h5-10,12-13H,1-4H3/b29-12+ |
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| InChIKey | JOKSZQHOBLEANL-XKJRVUDJSA-N |
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| XLogP | 7.45 |
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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 | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.95 |
| LogP ≤ 5 | 7.45 |
| 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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Analyze N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide (CID 66690103) is N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide is Cc1cc(/N=C/N(C)C(C)C)c(Cl)cc1Oc1snc(-c2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The InChIKey is JOKSZQHOBLEANL-XKJRVUDJSA-N. The full InChI is InChI=1S/C23H20ClF3N4OS/c1-13(2)31(4)12-29-19-9-14(3)20(10-18(19)24)32-22-17(11-28)21(30-33-22)15-5-7-16(8-6-15)23(25,26)27/h5-10,12-13H,1-4H3/b29-12+.
What are the key properties of N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide has a molecular weight of 492.95 g/mol, XLogP of 7.45, 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-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide is sourced from PubChem (CID 66690103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).