About (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine
(E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine (PubChem CID 6906291) has the molecular formula C25H22Cl2F3N5S
and a molecular weight of 552.45 g/mol. Its IUPAC name is (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine |
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| PubChem CID | 6906291 |
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| Molecular Formula | C25H22Cl2F3N5S |
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| Molecular Weight | 552.45 g/mol |
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| Exact Mass | 551.09 |
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| IUPAC Name | (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine |
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| SMILES | CCCC/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl |
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| InChI | InChI=1S/C25H22Cl2F3N5S/c1-3-4-12-31-24-35(22(15-36-24)17-8-10-19(26)11-9-17)32-14-21-16(2)33-34(23(21)27)20-7-5-6-18(13-20)25(28,29)30/h5-11,13-15H,3-4,12H2,1-2H3/b31-24-,32-14+ |
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| InChIKey | YYIFORRBNMIDMQ-TZBDVBNPSA-N |
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| XLogP | 7.62 |
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| TPSA | 47.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.45 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine (CID 6906291) is (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine is CCCC/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine?
The InChIKey is YYIFORRBNMIDMQ-TZBDVBNPSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5S/c1-3-4-12-31-24-35(22(15-36-24)17-8-10-19(26)11-9-17)32-14-21-16(2)33-34(23(21)27)20-7-5-6-18(13-20)25(28,29)30/h5-11,13-15H,3-4,12H2,1-2H3/b31-24-,32-14+.
What are the key properties of (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine?
(E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine has a molecular weight of 552.45 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6906291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).