About 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23824520) has the molecular formula C29H23ClN4O2S
and a molecular weight of 527.05 g/mol. Its IUPAC name is 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
Molecular Properties
| Compound Name | 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one |
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| PubChem CID | 23824520 |
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| Molecular Formula | C29H23ClN4O2S |
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| Molecular Weight | 527.05 g/mol |
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| Exact Mass | 526.12 |
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| IUPAC Name | 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one |
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| SMILES | Cc1c(/N=c2\scc(-c3cc4ccccc4o3)n2Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C |
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| InChI | InChI=1S/C29H23ClN4O2S/c1-19-27(28(35)34(32(19)2)23-9-4-3-5-10-23)31-29-33(17-20-12-14-22(30)15-13-20)24(18-37-29)26-16-21-8-6-7-11-25(21)36-26/h3-16,18H,17H2,1-2H3/b31-29- |
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| InChIKey | VGTLEBZJDDMZLS-YCNYHXFESA-N |
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| XLogP | 6.69 |
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| TPSA | 57.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.05 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23824520) is 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3cc4ccccc4o3)n2Cc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is VGTLEBZJDDMZLS-YCNYHXFESA-N. The full InChI is InChI=1S/C29H23ClN4O2S/c1-19-27(28(35)34(32(19)2)23-9-4-3-5-10-23)31-29-33(17-20-12-14-22(30)15-13-20)24(18-37-29)26-16-21-8-6-7-11-25(21)36-26/h3-16,18H,17H2,1-2H3/b31-29-.
What are the key properties of 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 527.05 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23824520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).