About (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone
(5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 71481684) has the molecular formula C22H13BrN4O3S
and a molecular weight of 493.34 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone.
Molecular Properties
| Compound Name | (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone |
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| PubChem CID | 71481684 |
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| Molecular Formula | C22H13BrN4O3S |
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| Molecular Weight | 493.34 g/mol |
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| Exact Mass | 491.99 |
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| IUPAC Name | (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone |
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| SMILES | O=C(c1cc2cc(Br)ccc2o1)c1nn(-c2ccccc2)/c(=N\N=C\c2ccco2)s1 |
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| InChI | InChI=1S/C22H13BrN4O3S/c23-15-8-9-18-14(11-15)12-19(30-18)20(28)21-26-27(16-5-2-1-3-6-16)22(31-21)25-24-13-17-7-4-10-29-17/h1-13H/b24-13+,25-22+ |
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| InChIKey | JVAPCBJWHFGKME-SPKSAGFJSA-N |
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| XLogP | 5.20 |
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| TPSA | 85.89 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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.34 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone (CID 71481684) is (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone is O=C(c1cc2cc(Br)ccc2o1)c1nn(-c2ccccc2)/c(=N\N=C\c2ccco2)s1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone?
The InChIKey is JVAPCBJWHFGKME-SPKSAGFJSA-N. The full InChI is InChI=1S/C22H13BrN4O3S/c23-15-8-9-18-14(11-15)12-19(30-18)20(28)21-26-27(16-5-2-1-3-6-16)22(31-21)25-24-13-17-7-4-10-29-17/h1-13H/b24-13+,25-22+.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone?
(5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone has a molecular weight of 493.34 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 71481684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).