About N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978230) has the molecular formula C26H21N7OS
and a molecular weight of 479.57 g/mol. Its IUPAC name is N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
Molecular Properties
| Compound Name | N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide |
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| PubChem CID | 22978230 |
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| Molecular Formula | C26H21N7OS |
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| Molecular Weight | 479.57 g/mol |
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| Exact Mass | 479.15 |
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| IUPAC Name | N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide |
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| SMILES | Cn1ccnc1/C=N/NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 |
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| InChI | InChI=1S/C26H21N7OS/c1-33-15-14-28-25(33)17-29-32-26(34)21-7-2-3-8-24(21)35-19-10-11-20-22(30-31-23(20)16-19)12-9-18-6-4-5-13-27-18/h2-17H,1H3,(H,30,31)(H,32,34)/b12-9+,29-17+ |
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| InChIKey | NWVARYWEVLSGCD-MSXKPISQSA-N |
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| XLogP | 4.78 |
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| TPSA | 100.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 479.57 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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 N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978230) is N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is Cn1ccnc1/C=N/NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is NWVARYWEVLSGCD-MSXKPISQSA-N. The full InChI is InChI=1S/C26H21N7OS/c1-33-15-14-28-25(33)17-29-32-26(34)21-7-2-3-8-24(21)35-19-10-11-20-22(30-31-23(20)16-19)12-9-18-6-4-5-13-27-18/h2-17H,1H3,(H,30,31)(H,32,34)/b12-9+,29-17+.
What are the key properties of N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 479.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-methylimidazol-2-yl)methylideneamino]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).