About (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
(1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53295002) has the molecular formula C26H27N7O4S
and a molecular weight of 533.61 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate.
Molecular Properties
| Compound Name | (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate |
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| PubChem CID | 53295002 |
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| Molecular Formula | C26H27N7O4S |
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| Molecular Weight | 533.61 g/mol |
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| Exact Mass | 533.18 |
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| IUPAC Name | (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate |
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| SMILES | CN(C)c1ccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N4CCOCC4)no3)N(c3ccccc3)C2=O)cc1 |
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| InChI | InChI=1S/C26H27N7O4S/c1-30(2)20-10-8-19(9-11-20)16-22-25(35)33(21-6-4-3-5-7-21)26(27-22)38-18-23(34)28-24-17-32(29-37-24)31-12-14-36-15-13-31/h3-11,16-17H,12-15,18H2,1-2H3/b22-16+ |
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| InChIKey | MKQPTWVQZDVHLO-CJLVFECKSA-N |
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| XLogP | 1.56 |
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| TPSA | 113.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.61 |
| LogP ≤ 5 | 1.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53295002) is (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate is CN(C)c1ccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N4CCOCC4)no3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is MKQPTWVQZDVHLO-CJLVFECKSA-N. The full InChI is InChI=1S/C26H27N7O4S/c1-30(2)20-10-8-19(9-11-20)16-22-25(35)33(21-6-4-3-5-7-21)26(27-22)38-18-23(34)28-24-17-32(29-37-24)31-12-14-36-15-13-31/h3-11,16-17H,12-15,18H2,1-2H3/b22-16+.
What are the key properties of (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 533.61 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53295002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).