About N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine (PubChem CID 70694050) has the molecular formula C23H16ClFN6S
and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine |
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| PubChem CID | 70694050 |
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| Molecular Formula | C23H16ClFN6S |
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| Molecular Weight | 462.94 g/mol |
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| Exact Mass | 462.08 |
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| IUPAC Name | N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine |
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| SMILES | Fc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 |
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| InChI | InChI=1S/C23H16ClFN6S/c24-17-9-5-16(6-10-17)21-14-32-23(26-21)29-27-20(15-7-11-18(25)12-8-15)13-31-22-4-2-1-3-19(22)28-30-31/h1-12,14H,13H2,(H,26,29)/b27-20- |
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| InChIKey | DOPYRMZLIPCWDU-OOAXWGSJSA-N |
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| XLogP | 5.86 |
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| TPSA | 67.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 462.94 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine (CID 70694050) is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine is Fc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The InChIKey is DOPYRMZLIPCWDU-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H16ClFN6S/c24-17-9-5-16(6-10-17)21-14-32-23(26-21)29-27-20(15-7-11-18(25)12-8-15)13-31-22-4-2-1-3-19(22)28-30-31/h1-12,14H,13H2,(H,26,29)/b27-20-.
What are the key properties of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 462.94 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70694050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).