About 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 23881470) has the molecular formula C24H16BrN3O5S
and a molecular weight of 538.38 g/mol. Its IUPAC name is 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
Molecular Properties
| Compound Name | 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one |
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| PubChem CID | 23881470 |
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| Molecular Formula | C24H16BrN3O5S |
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| Molecular Weight | 538.38 g/mol |
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| Exact Mass | 537.00 |
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| IUPAC Name | 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one |
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| SMILES | COc1cc(C=c2sc3nc4ccccc4n3c2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 |
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| InChI | InChI=1S/C24H16BrN3O5S/c1-32-20-10-15(11-22-23(29)27-19-8-3-2-7-18(19)26-24(27)34-22)17(25)12-21(20)33-13-14-5-4-6-16(9-14)28(30)31/h2-12H,13H2,1H3 |
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| InChIKey | PJGCDKSFXXUUBR-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 95.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.38 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 23881470) is 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1cc(C=c2sc3nc4ccccc4n3c2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is PJGCDKSFXXUUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O5S/c1-32-20-10-15(11-22-23(29)27-19-8-3-2-7-18(19)26-24(27)34-22)17(25)12-21(20)33-13-14-5-4-6-16(9-14)28(30)31/h2-12H,13H2,1H3.
What are the key properties of 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 538.38 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 23881470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).