About N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide
N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 66690434) has the molecular formula C21H19ClN4OS
and a molecular weight of 410.93 g/mol. Its IUPAC name is N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide.
Molecular Properties
| Compound Name | N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide |
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| PubChem CID | 66690434 |
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| Molecular Formula | C21H19ClN4OS |
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| Molecular Weight | 410.93 g/mol |
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| Exact Mass | 410.10 |
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| IUPAC Name | N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide |
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| SMILES | Cc1ccc(-c2nsc(Oc3cc(C)c(/N=C/N(C)C)cc3Cl)c2C#N)cc1 |
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| InChI | InChI=1S/C21H19ClN4OS/c1-13-5-7-15(8-6-13)20-16(11-23)21(28-25-20)27-19-9-14(2)18(10-17(19)22)24-12-26(3)4/h5-10,12H,1-4H3/b24-12+ |
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| InChIKey | QBPMRXOWENBSIZ-WYMPLXKRSA-N |
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| XLogP | 5.97 |
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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 | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 410.93 |
| LogP ≤ 5 | 5.97 |
| 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-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide (CID 66690434) is N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-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-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide is Cc1ccc(-c2nsc(Oc3cc(C)c(/N=C/N(C)C)cc3Cl)c2C#N)cc1.
What is the InChIKey of N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is QBPMRXOWENBSIZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-13-5-7-15(8-6-13)20-16(11-23)21(28-25-20)27-19-9-14(2)18(10-17(19)22)24-12-26(3)4/h5-10,12H,1-4H3/b24-12+.
What are the key properties of N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide?
N'-[5-chloro-4-[[4-cyano-3-(4-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 410.93 g/mol, XLogP of 5.97, 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-methylphenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 66690434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).