About 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (PubChem CID 53291271) has the molecular formula C28H22N4O5S
and a molecular weight of 526.57 g/mol. Its IUPAC name is 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate.
Molecular Properties
| Compound Name | 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate |
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| PubChem CID | 53291271 |
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| Molecular Formula | C28H22N4O5S |
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| Molecular Weight | 526.57 g/mol |
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| Exact Mass | 526.13 |
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| IUPAC Name | 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate |
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| SMILES | C[n+]1noc([O-])c1C(=O)CSC1=N/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1 |
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| InChI | InChI=1S/C28H22N4O5S/c1-31-25(27(35)37-30-31)24(33)18-38-28-29-23(26(34)32(28)21-10-6-3-7-11-21)16-19-12-14-22(15-13-19)36-17-20-8-4-2-5-9-20/h2-16H,17-18H2,1H3/b23-16+ |
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| InChIKey | FDZCWNKXRDGHMY-XQNSMLJCSA-N |
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| XLogP | 3.51 |
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| TPSA | 111.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.57 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (CID 53291271) is 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1C(=O)CSC1=N/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The InChIKey is FDZCWNKXRDGHMY-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H22N4O5S/c1-31-25(27(35)37-30-31)24(33)18-38-28-29-23(26(34)32(28)21-10-6-3-7-11-21)16-19-12-14-22(15-13-19)36-17-20-8-4-2-5-9-20/h2-16H,17-18H2,1H3/b23-16+.
What are the key properties of 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate has a molecular weight of 526.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).