About 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine (PubChem CID 2369883) has the molecular formula C28H23Cl2N5S
and a molecular weight of 532.50 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine |
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| PubChem CID | 2369883 |
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| Molecular Formula | C28H23Cl2N5S |
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| Molecular Weight | 532.50 g/mol |
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| Exact Mass | 531.11 |
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| IUPAC Name | 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine |
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| SMILES | Cc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2N=Cc2c(C)nn(-c3ccccc3)c2Cl)c(C)c1 |
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| InChI | InChI=1S/C28H23Cl2N5S/c1-18-9-14-25(19(2)15-18)32-28-35(26(17-36-28)21-10-12-22(29)13-11-21)31-16-24-20(3)33-34(27(24)30)23-7-5-4-6-8-23/h4-17H,1-3H3/b31-16?,32-28- |
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| InChIKey | BLFLGSAMCHODEW-PMZYWJHXSA-N |
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| XLogP | 7.75 |
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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 | 5 |
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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 | 532.50 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine (CID 2369883) is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2N=Cc2c(C)nn(-c3ccccc3)c2Cl)c(C)c1.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine?
The InChIKey is BLFLGSAMCHODEW-PMZYWJHXSA-N. The full InChI is InChI=1S/C28H23Cl2N5S/c1-18-9-14-25(19(2)15-18)32-28-35(26(17-36-28)21-10-12-22(29)13-11-21)31-16-24-20(3)33-34(27(24)30)23-7-5-4-6-8-23/h4-17H,1-3H3/b31-16?,32-28-.
What are the key properties of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine?
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine has a molecular weight of 532.50 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2369883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).