About ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate
ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 90452982) has the molecular formula C26H21N3O3S
and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate |
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| PubChem CID | 90452982 |
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| Molecular Formula | C26H21N3O3S |
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| Molecular Weight | 455.54 g/mol |
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| Exact Mass | 455.13 |
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| IUPAC Name | ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate |
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| SMILES | CCOC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)[nH]1 |
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| InChI | InChI=1S/C26H21N3O3S/c1-3-32-26(31)22-11-15(2)21(27-22)13-19-18-12-17(9-10-20(18)28-24(19)30)23-14-33-25(29-23)16-7-5-4-6-8-16/h4-14,27H,3H2,1-2H3,(H,28,30)/b19-13- |
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| InChIKey | JBSNJJWPMYKXHP-UYRXBGFRSA-N |
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| XLogP | 5.78 |
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| TPSA | 84.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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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 | 455.54 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate (CID 90452982) is ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)[nH]1.
What is the InChIKey of ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is JBSNJJWPMYKXHP-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-3-32-26(31)22-11-15(2)21(27-22)13-19-18-12-17(9-10-20(18)28-24(19)30)23-14-33-25(29-23)16-7-5-4-6-8-16/h4-14,27H,3H2,1-2H3,(H,28,30)/b19-13-.
What are the key properties of ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate?
ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 90452982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).