About (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
(Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine (PubChem CID 7974716) has the molecular formula C19H17FN4O4S
and a molecular weight of 416.43 g/mol. Its IUPAC name is (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine |
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| PubChem CID | 7974716 |
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| Molecular Formula | C19H17FN4O4S |
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| Molecular Weight | 416.43 g/mol |
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| Exact Mass | 416.10 |
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| IUPAC Name | (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine |
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| SMILES | O=[N+]([O-])c1ccc(/C=N\n2c(-c3ccc(F)cc3)cs/c2=N\C[C@@H]2CCCO2)o1 |
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| InChI | InChI=1S/C19H17FN4O4S/c20-14-5-3-13(4-6-14)17-12-29-19(21-10-15-2-1-9-27-15)23(17)22-11-16-7-8-18(28-16)24(25)26/h3-8,11-12,15H,1-2,9-10H2/b21-19-,22-11-/t15-/m0/s1 |
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| InChIKey | YZHSQOOBNMGYGR-BISUUXBDSA-N |
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| XLogP | 3.82 |
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| TPSA | 95.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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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 | 416.43 |
| LogP ≤ 5 | 3.82 |
| 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 (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine?
The IUPAC name of (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine (CID 7974716) is (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine.
What is the SMILES notation for (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine?
The canonical SMILES for (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(/C=N\n2c(-c3ccc(F)cc3)cs/c2=N\C[C@@H]2CCCO2)o1.
What is the InChIKey of (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine?
The InChIKey is YZHSQOOBNMGYGR-BISUUXBDSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c20-14-5-3-13(4-6-14)17-12-29-19(21-10-15-2-1-9-27-15)23(17)22-11-16-7-8-18(28-16)24(25)26/h3-8,11-12,15H,1-2,9-10H2/b21-19-,22-11-/t15-/m0/s1.
What are the key properties of (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine?
(Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine has a molecular weight of 416.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 7974716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).