About 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (PubChem CID 53291260) has the molecular formula C24H22N4O7S
and a molecular weight of 510.53 g/mol. Its IUPAC name is 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate.
Molecular Properties
| Compound Name | 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate |
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| PubChem CID | 53291260 |
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| Molecular Formula | C24H22N4O7S |
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| Molecular Weight | 510.53 g/mol |
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| Exact Mass | 510.12 |
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| IUPAC Name | 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate |
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| SMILES | COc1cc(OC)c(OC)cc1/C=C1/N=C(SCC(=O)c2c([O-])on[n+]2C)N(c2ccccc2)C1=O |
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| InChI | InChI=1S/C24H22N4O7S/c1-27-21(23(31)35-26-27)17(29)13-36-24-25-16(22(30)28(24)15-8-6-5-7-9-15)10-14-11-19(33-3)20(34-4)12-18(14)32-2/h5-12H,13H2,1-4H3/b16-10+ |
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| InChIKey | PAOROZHJHRBZBH-MHWRWJLKSA-N |
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| XLogP | 1.96 |
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| TPSA | 130.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.53 |
| LogP ≤ 5 | 1.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (CID 53291260) is 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)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-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is COc1cc(OC)c(OC)cc1/C=C1/N=C(SCC(=O)c2c([O-])on[n+]2C)N(c2ccccc2)C1=O.
What is the InChIKey of 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The InChIKey is PAOROZHJHRBZBH-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H22N4O7S/c1-27-21(23(31)35-26-27)17(29)13-36-24-25-16(22(30)28(24)15-8-6-5-7-9-15)10-14-11-19(33-3)20(34-4)12-18(14)32-2/h5-12H,13H2,1-4H3/b16-10+.
What are the key properties of 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate has a molecular weight of 510.53 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).