About N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide
N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 66690380) has the molecular formula C21H16ClF3N4OS
and a molecular weight of 464.90 g/mol. Its IUPAC name is N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide.
Molecular Properties
| Compound Name | N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide |
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| PubChem CID | 66690380 |
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| Molecular Formula | C21H16ClF3N4OS |
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| Molecular Weight | 464.90 g/mol |
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| Exact Mass | 464.07 |
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| IUPAC Name | N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide |
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| SMILES | Cc1cc(Oc2snc(-c3ccc(C(F)(F)F)cc3)c2C#N)c(Cl)cc1/N=C/N(C)C |
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| InChI | InChI=1S/C21H16ClF3N4OS/c1-12-8-18(16(22)9-17(12)27-11-29(2)3)30-20-15(10-26)19(28-31-20)13-4-6-14(7-5-13)21(23,24)25/h4-9,11H,1-3H3/b27-11+ |
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| InChIKey | MHJGNZDMCZUWSB-LUOAPIJWSA-N |
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| XLogP | 6.68 |
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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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 464.90 |
| LogP ≤ 5 | 6.68 |
| 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'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide (CID 66690380) is N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide is Cc1cc(Oc2snc(-c3ccc(C(F)(F)F)cc3)c2C#N)c(Cl)cc1/N=C/N(C)C.
What is the InChIKey of N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is MHJGNZDMCZUWSB-LUOAPIJWSA-N. The full InChI is InChI=1S/C21H16ClF3N4OS/c1-12-8-18(16(22)9-17(12)27-11-29(2)3)30-20-15(10-26)19(28-31-20)13-4-6-14(7-5-13)21(23,24)25/h4-9,11H,1-3H3/b27-11+.
What are the key properties of N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide?
N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 464.90 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 66690380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).