About (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide
(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 71691514) has the molecular formula C23H17BrN4O4S
and a molecular weight of 525.38 g/mol. Its IUPAC name is (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide.
Molecular Properties
| Compound Name | (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide |
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| PubChem CID | 71691514 |
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| Molecular Formula | C23H17BrN4O4S |
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| Molecular Weight | 525.38 g/mol |
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| Exact Mass | 524.02 |
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| IUPAC Name | (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide |
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| SMILES | Br.O=[N+]([O-])c1ccc(-c2cs/c(=N\N=C\c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C23H16N4O4S.BrH/c28-27(29)19-9-7-17(8-10-19)20-14-32-23(26(20)18-4-2-1-3-5-18)25-24-13-16-6-11-21-22(12-16)31-15-30-21;/h1-14H,15H2;1H/b24-13+,25-23-; |
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| InChIKey | SYKALVNOYNJIKY-COTIQJQASA-N |
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| XLogP | 5.36 |
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| TPSA | 91.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.38 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'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 (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide (CID 71691514) is (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide is Br.O=[N+]([O-])c1ccc(-c2cs/c(=N\N=C\c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is SYKALVNOYNJIKY-COTIQJQASA-N. The full InChI is InChI=1S/C23H16N4O4S.BrH/c28-27(29)19-9-7-17(8-10-19)20-14-32-23(26(20)18-4-2-1-3-5-18)25-24-13-16-6-11-21-22(12-16)31-15-30-21;/h1-14H,15H2;1H/b24-13+,25-23-;.
What are the key properties of (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide?
(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 525.38 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 71691514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).