About N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 70692031) has the molecular formula C23H16N8O4S
and a molecular weight of 500.50 g/mol. Its IUPAC name is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine |
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| PubChem CID | 70692031 |
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| Molecular Formula | C23H16N8O4S |
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| Molecular Weight | 500.50 g/mol |
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| Exact Mass | 500.10 |
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| IUPAC Name | N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine |
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| SMILES | O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 |
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| InChI | InChI=1S/C23H16N8O4S/c32-30(33)17-9-5-15(6-10-17)20(13-29-22-4-2-1-3-19(22)26-28-29)25-27-23-24-21(14-36-23)16-7-11-18(12-8-16)31(34)35/h1-12,14H,13H2,(H,24,27)/b25-20- |
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| InChIKey | CIWASGDWMNVDQQ-QQTULTPQSA-N |
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| XLogP | 4.89 |
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| TPSA | 154.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.50 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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 N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 70692031) is N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.
What is the InChIKey of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is CIWASGDWMNVDQQ-QQTULTPQSA-N. The full InChI is InChI=1S/C23H16N8O4S/c32-30(33)17-9-5-15(6-10-17)20(13-29-22-4-2-1-3-19(22)26-28-29)25-27-23-24-21(14-36-23)16-7-11-18(12-8-16)31(34)35/h1-12,14H,13H2,(H,24,27)/b25-20-.
What are the key properties of N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 500.50 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70692031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).