About 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 2453930) has the molecular formula C24H21ClF3N5OS
and a molecular weight of 519.98 g/mol. Its IUPAC name is 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine |
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| PubChem CID | 2453930 |
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| Molecular Formula | C24H21ClF3N5OS |
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| Molecular Weight | 519.98 g/mol |
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| Exact Mass | 519.11 |
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| IUPAC Name | 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine |
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| SMILES | CC/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl |
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| InChI | InChI=1S/C24H21ClF3N5OS/c1-4-29-23-33(21(14-35-23)16-8-10-19(34-3)11-9-16)30-13-20-15(2)31-32(22(20)25)18-7-5-6-17(12-18)24(26,27)28/h5-14H,4H2,1-3H3/b29-23-,30-13? |
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| InChIKey | WJRZQKRLPSQWBR-SBBBSXRYSA-N |
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| XLogP | 6.19 |
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| TPSA | 56.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.98 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine (CID 2453930) is 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccc(OC)cc2)n1N=Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is WJRZQKRLPSQWBR-SBBBSXRYSA-N. The full InChI is InChI=1S/C24H21ClF3N5OS/c1-4-29-23-33(21(14-35-23)16-8-10-19(34-3)11-9-16)30-13-20-15(2)31-32(22(20)25)18-7-5-6-17(12-18)24(26,27)28/h5-14H,4H2,1-3H3/b29-23-,30-13?.
What are the key properties of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine?
3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 519.98 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2453930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).