About 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1271415) has the molecular formula C23H21ClN4OS
and a molecular weight of 436.97 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
Molecular Properties
| Compound Name | 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one |
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| PubChem CID | 1271415 |
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| Molecular Formula | C23H21ClN4OS |
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| Molecular Weight | 436.97 g/mol |
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| Exact Mass | 436.11 |
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| IUPAC Name | 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one |
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| SMILES | C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O |
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| InChI | InChI=1S/C23H21ClN4OS/c1-4-14-27-20(17-10-12-18(24)13-11-17)15-30-23(27)25-21-16(2)26(3)28(22(21)29)19-8-6-5-7-9-19/h4-13,15H,1,14H2,2-3H3/b25-23- |
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| InChIKey | SROGWZWKRJBQEJ-BZZOAKBMSA-N |
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| XLogP | 5.09 |
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| TPSA | 44.22 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 | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 436.97 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1271415) is 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is SROGWZWKRJBQEJ-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c1-4-14-27-20(17-10-12-18(24)13-11-17)15-30-23(27)25-21-16(2)26(3)28(22(21)29)19-8-6-5-7-9-19/h4-13,15H,1,14H2,2-3H3/b25-23-.
What are the key properties of 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 436.97 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1271415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).