About N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine
N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine (PubChem CID 23818633) has the molecular formula C28H22N4O3S
and a molecular weight of 494.58 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine |
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| PubChem CID | 23818633 |
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| Molecular Formula | C28H22N4O3S |
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| Molecular Weight | 494.58 g/mol |
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| Exact Mass | 494.14 |
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| IUPAC Name | N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine |
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| SMILES | Cc1ccc(C)c(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2N=Cc2ccc([N+](=O)[O-])o2)c1 |
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| InChI | InChI=1S/C28H22N4O3S/c1-19-8-9-20(2)25(16-19)30-28-31(29-17-24-14-15-27(35-24)32(33)34)26(18-36-28)23-12-10-22(11-13-23)21-6-4-3-5-7-21/h3-18H,1-2H3/b29-17?,30-28- |
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| InChIKey | YLMSCVJIWCBDAY-QGFJZAIGSA-N |
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| XLogP | 7.12 |
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| TPSA | 85.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.58 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine (CID 23818633) is N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine is Cc1ccc(C)c(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2N=Cc2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine?
The InChIKey is YLMSCVJIWCBDAY-QGFJZAIGSA-N. The full InChI is InChI=1S/C28H22N4O3S/c1-19-8-9-20(2)25(16-19)30-28-31(29-17-24-14-15-27(35-24)32(33)34)26(18-36-28)23-12-10-22(11-13-23)21-6-4-3-5-7-21/h3-18H,1-2H3/b29-17?,30-28-.
What are the key properties of N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine?
N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine has a molecular weight of 494.58 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23818633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).