About 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23848301) has the molecular formula C26H27N5OS
and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
Molecular Properties
| Compound Name | 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one |
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| PubChem CID | 23848301 |
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| Molecular Formula | C26H27N5OS |
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| Molecular Weight | 457.60 g/mol |
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| Exact Mass | 457.19 |
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| IUPAC Name | 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one |
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| SMILES | Cc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2N=C2CCCC2)cc1 |
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| InChI | InChI=1S/C26H27N5OS/c1-18-13-15-20(16-14-18)23-17-33-26(30(23)28-21-9-7-8-10-21)27-24-19(2)29(3)31(25(24)32)22-11-5-4-6-12-22/h4-6,11-17H,7-10H2,1-3H3/b27-26- |
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| InChIKey | SHMGZDIHBINEOK-RQZHXJHFSA-N |
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| XLogP | 5.33 |
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| TPSA | 56.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 457.60 |
| LogP ≤ 5 | 5.33 |
| 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 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23848301) is 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1ccc(-c2cs/c(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)n2N=C2CCCC2)cc1.
What is the InChIKey of 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is SHMGZDIHBINEOK-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-18-13-15-20(16-14-18)23-17-33-26(30(23)28-21-9-7-8-10-21)27-24-19(2)29(3)31(25(24)32)22-11-5-4-6-12-22/h4-6,11-17H,7-10H2,1-3H3/b27-26-.
What are the key properties of 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 457.60 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclopentylideneamino)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23848301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).