About 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 4902571) has the molecular formula C20H17N3O4S2
and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
Molecular Properties
| Compound Name | 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one |
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| PubChem CID | 4902571 |
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| Molecular Formula | C20H17N3O4S2 |
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| Molecular Weight | 427.51 g/mol |
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| Exact Mass | 427.07 |
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| IUPAC Name | 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one |
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| SMILES | CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(C)cc2)s1 |
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| InChI | InChI=1S/C20H17N3O4S2/c1-10-4-7-12(8-5-10)15-14(16(24)13-9-6-11(2)27-13)17(25)18(26)23(15)19-21-22-20(28-3)29-19/h4-9,15,25H,1-3H3 |
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| InChIKey | KNWRADJWCACUPH-UHFFFAOYSA-N |
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| XLogP | 4.25 |
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| TPSA | 96.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 427.51 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 4902571) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(C)cc2)s1.
What is the InChIKey of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is KNWRADJWCACUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-10-4-7-12(8-5-10)15-14(16(24)13-9-6-11(2)27-13)17(25)18(26)23(15)19-21-22-20(28-3)29-19/h4-9,15,25H,1-3H3.
What are the key properties of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 427.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 4902571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).