About 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2889590) has the molecular formula C25H19BrN2O4S
and a molecular weight of 523.41 g/mol. Its IUPAC name is 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
Molecular Properties
| Compound Name | 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one |
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| PubChem CID | 2889590 |
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| Molecular Formula | C25H19BrN2O4S |
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| Molecular Weight | 523.41 g/mol |
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| Exact Mass | 522.02 |
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| IUPAC Name | 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one |
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| SMILES | COc1ccccc1OCCOc1ccc(Br)cc1C=c1sc2nc3ccccc3n2c1=O |
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| InChI | InChI=1S/C25H19BrN2O4S/c1-30-21-8-4-5-9-22(21)32-13-12-31-20-11-10-17(26)14-16(20)15-23-24(29)28-19-7-3-2-6-18(19)27-25(28)33-23/h2-11,14-15H,12-13H2,1H3 |
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| InChIKey | LTGBAVUUFIXCOE-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 62.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.41 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2889590) is 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1ccccc1OCCOc1ccc(Br)cc1C=c1sc2nc3ccccc3n2c1=O.
What is the InChIKey of 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is LTGBAVUUFIXCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O4S/c1-30-21-8-4-5-9-22(21)32-13-12-31-20-11-10-17(26)14-16(20)15-23-24(29)28-19-7-3-2-6-18(19)27-25(28)33-23/h2-11,14-15H,12-13H2,1H3.
What are the key properties of 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 523.41 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2889590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).