About 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 4905842) has the molecular formula C19H15N3O4S3
and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
Molecular Properties
| Compound Name | 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one |
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| PubChem CID | 4905842 |
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| Molecular Formula | C19H15N3O4S3 |
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| Molecular Weight | 445.55 g/mol |
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| Exact Mass | 445.02 |
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| IUPAC Name | 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one |
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| SMILES | CSc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 |
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| InChI | InChI=1S/C19H15N3O4S3/c1-27-11-7-5-10(6-8-11)14-13(15(23)12-4-3-9-26-12)16(24)17(25)22(14)18-20-21-19(28-2)29-18/h3-9,14,24H,1-2H3 |
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| InChIKey | ZJNTWTZKDYBZBX-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 96.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 445.55 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one (CID 4905842) is 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is CSc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1.
What is the InChIKey of 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is ZJNTWTZKDYBZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S3/c1-27-11-7-5-10(6-8-11)14-13(15(23)12-4-3-9-26-12)16(24)17(25)22(14)18-20-21-19(28-2)29-18/h3-9,14,24H,1-2H3.
What are the key properties of 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one?
3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 445.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 4905842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).