About 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23799345) has the molecular formula C22H12Cl2N4O4S
and a molecular weight of 499.34 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine |
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| PubChem CID | 23799345 |
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| Molecular Formula | C22H12Cl2N4O4S |
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| Molecular Weight | 499.34 g/mol |
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| Exact Mass | 498.00 |
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| IUPAC Name | 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine |
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| SMILES | O=[N+]([O-])c1ccc(C=Nn2c(-c3cc4ccccc4o3)cs/c2=N\c2ccc(Cl)c(Cl)c2)o1 |
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| InChI | InChI=1S/C22H12Cl2N4O4S/c23-16-7-5-14(10-17(16)24)26-22-27(25-11-15-6-8-21(31-15)28(29)30)18(12-33-22)20-9-13-3-1-2-4-19(13)32-20/h1-12H/b25-11?,26-22- |
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| InChIKey | FDFRNIGRVWJQAY-XNDUJPMBSA-N |
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| XLogP | 6.89 |
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| TPSA | 99.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.34 |
| LogP ≤ 5 | 6.89 |
| 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 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 23799345) is 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(C=Nn2c(-c3cc4ccccc4o3)cs/c2=N\c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is FDFRNIGRVWJQAY-XNDUJPMBSA-N. The full InChI is InChI=1S/C22H12Cl2N4O4S/c23-16-7-5-14(10-17(16)24)26-22-27(25-11-15-6-8-21(31-15)28(29)30)18(12-33-22)20-9-13-3-1-2-4-19(13)32-20/h1-12H/b25-11?,26-22-.
What are the key properties of 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 499.34 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23799345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).