About 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine
3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine (PubChem CID 23962658) has the molecular formula C28H24N6O2S
and a molecular weight of 508.61 g/mol. Its IUPAC name is 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine |
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| PubChem CID | 23962658 |
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| Molecular Formula | C28H24N6O2S |
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| Molecular Weight | 508.61 g/mol |
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| Exact Mass | 508.17 |
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| IUPAC Name | 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine |
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| SMILES | CC(=Nn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\CCc1ccccc1)c1ccc(-n2ccnc2)cc1 |
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| InChI | InChI=1S/C28H24N6O2S/c1-21(23-10-12-25(13-11-23)32-17-16-29-20-32)31-33-27(24-8-5-9-26(18-24)34(35)36)19-37-28(33)30-15-14-22-6-3-2-4-7-22/h2-13,16-20H,14-15H2,1H3/b30-28-,31-21? |
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| InChIKey | YCJXXTIMIVCXJV-OUHOPPAUSA-N |
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| XLogP | 5.73 |
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| TPSA | 90.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.61 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_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 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine (CID 23962658) is 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine is CC(=Nn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\CCc1ccccc1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine?
The InChIKey is YCJXXTIMIVCXJV-OUHOPPAUSA-N. The full InChI is InChI=1S/C28H24N6O2S/c1-21(23-10-12-25(13-11-23)32-17-16-29-20-32)31-33-27(24-8-5-9-26(18-24)34(35)36)19-37-28(33)30-15-14-22-6-3-2-4-7-22/h2-13,16-20H,14-15H2,1H3/b30-28-,31-21?.
What are the key properties of 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine?
3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine has a molecular weight of 508.61 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-(3-nitrophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23962658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).