About (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one
(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one (PubChem CID 26476241) has the molecular formula C22H13N5O3S
and a molecular weight of 427.45 g/mol. Its IUPAC name is (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one.
Molecular Properties
| Compound Name | (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one |
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| PubChem CID | 26476241 |
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| Molecular Formula | C22H13N5O3S |
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| Molecular Weight | 427.45 g/mol |
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| Exact Mass | 427.07 |
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| IUPAC Name | (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one |
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| SMILES | O=C1/C(=C\c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1c1nc2ncccc2s1 |
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| InChI | InChI=1S/C22H13N5O3S/c28-21-17(13-14-6-4-9-16(12-14)27(29)30)24-20(15-7-2-1-3-8-15)26(21)22-25-19-18(31-22)10-5-11-23-19/h1-13H/b17-13+ |
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| InChIKey | BKJWHNJIRYQMSX-GHRIWEEISA-N |
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| XLogP | 4.43 |
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| TPSA | 101.59 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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 427.45 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one?
The IUPAC name of (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one (CID 26476241) is (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one.
What is the SMILES notation for (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one?
The canonical SMILES for (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one is O=C1/C(=C\c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1c1nc2ncccc2s1.
What is the InChIKey of (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one?
The InChIKey is BKJWHNJIRYQMSX-GHRIWEEISA-N. The full InChI is InChI=1S/C22H13N5O3S/c28-21-17(13-14-6-4-9-16(12-14)27(29)30)24-20(15-7-2-1-3-8-15)26(21)22-25-19-18(31-22)10-5-11-23-19/h1-13H/b17-13+.
What are the key properties of (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one?
(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one has a molecular weight of 427.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one is sourced from PubChem (CID 26476241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).