About N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine (PubChem CID 70694066) has the molecular formula C23H16BrClN6S
and a molecular weight of 523.85 g/mol. Its IUPAC name is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine |
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| PubChem CID | 70694066 |
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| Molecular Formula | C23H16BrClN6S |
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| Molecular Weight | 523.85 g/mol |
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| Exact Mass | 522.00 |
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| IUPAC Name | N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine |
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| SMILES | Clc1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(Br)cc3)n2)cc1 |
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| InChI | InChI=1S/C23H16BrClN6S/c24-17-9-5-15(6-10-17)20(13-31-22-4-2-1-3-19(22)28-30-31)27-29-23-26-21(14-32-23)16-7-11-18(25)12-8-16/h1-12,14H,13H2,(H,26,29)/b27-20- |
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| InChIKey | AJVSITKGJHUAFW-OOAXWGSJSA-N |
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| XLogP | 6.49 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.85 |
| LogP ≤ 5 | 6.49 |
| 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-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine (CID 70694066) is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine is Clc1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The InChIKey is AJVSITKGJHUAFW-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H16BrClN6S/c24-17-9-5-15(6-10-17)20(13-31-22-4-2-1-3-19(22)28-30-31)27-29-23-26-21(14-32-23)16-7-11-18(25)12-8-16/h1-12,14H,13H2,(H,26,29)/b27-20-.
What are the key properties of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 523.85 g/mol, XLogP of 6.49, 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-bromophenyl)ethylidene]amino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70694066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).