About (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine
(Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine (PubChem CID 6016052) has the molecular formula C25H21FN4O2S
and a molecular weight of 460.53 g/mol. Its IUPAC name is (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine |
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| PubChem CID | 6016052 |
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| Molecular Formula | C25H21FN4O2S |
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| Molecular Weight | 460.53 g/mol |
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| Exact Mass | 460.14 |
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| IUPAC Name | (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine |
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| SMILES | C/C(=N/n1c(-c2ccccc2F)cs/c1=N\c1c(C)cccc1C)c1cccc([N+](=O)[O-])c1 |
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| InChI | InChI=1S/C25H21FN4O2S/c1-16-8-6-9-17(2)24(16)27-25-29(23(15-33-25)21-12-4-5-13-22(21)26)28-18(3)19-10-7-11-20(14-19)30(31)32/h4-15H,1-3H3/b27-25-,28-18- |
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| InChIKey | MCEPEQBAWPCSQD-MZBFBDNOSA-N |
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| XLogP | 6.39 |
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| TPSA | 72.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 460.53 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine (CID 6016052) is (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine is C/C(=N/n1c(-c2ccccc2F)cs/c1=N\c1c(C)cccc1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is MCEPEQBAWPCSQD-MZBFBDNOSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c1-16-8-6-9-17(2)24(16)27-25-29(23(15-33-25)21-12-4-5-13-22(21)26)28-18(3)19-10-7-11-20(14-19)30(31)32/h4-15H,1-3H3/b27-25-,28-18-.
What are the key properties of (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine?
(Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 460.53 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6016052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).