About 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide
3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide (PubChem CID 45028469) has the molecular formula C28H21N5O2S
and a molecular weight of 491.58 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide |
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| PubChem CID | 45028469 |
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| Molecular Formula | C28H21N5O2S |
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| Molecular Weight | 491.58 g/mol |
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| Exact Mass | 491.14 |
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| IUPAC Name | 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide |
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| SMILES | Cc1cs/c(=N\NC(=O)c2cc(-c3cc4ccccc4o3)nn2-c2ccccc2)n1-c1ccccc1 |
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| InChI | InChI=1S/C28H21N5O2S/c1-19-18-36-28(32(19)21-11-4-2-5-12-21)30-29-27(34)24-17-23(31-33(24)22-13-6-3-7-14-22)26-16-20-10-8-9-15-25(20)35-26/h2-18H,1H3,(H,29,34)/b30-28- |
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| InChIKey | UVBPNPXPLBJNBP-HYOGKJQXSA-N |
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| XLogP | 5.69 |
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| TPSA | 77.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.58 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide?
The IUPAC name of 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide (CID 45028469) is 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide is Cc1cs/c(=N\NC(=O)c2cc(-c3cc4ccccc4o3)nn2-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide?
The InChIKey is UVBPNPXPLBJNBP-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H21N5O2S/c1-19-18-36-28(32(19)21-11-4-2-5-12-21)30-29-27(34)24-17-23(31-33(24)22-13-6-3-7-14-22)26-16-20-10-8-9-15-25(20)35-26/h2-18H,1H3,(H,29,34)/b30-28-.
What are the key properties of 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide?
3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide has a molecular weight of 491.58 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-N-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 45028469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).