About 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54677007) has the molecular formula C26H35NO4S2
and a molecular weight of 489.70 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one.
Molecular Properties
| Compound Name | 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one |
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| PubChem CID | 54677007 |
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| Molecular Formula | C26H35NO4S2 |
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| Molecular Weight | 489.70 g/mol |
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| Exact Mass | 489.20 |
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| IUPAC Name | 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one |
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| SMILES | Cc1cnc(CCC2(C(C)C)CC(O)=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)s1 |
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| InChI | InChI=1S/C26H35NO4S2/c1-15(2)26(9-8-22-27-13-17(4)32-22)12-20(29)23(24(30)31-26)33-21-10-16(3)18(14-28)11-19(21)25(5,6)7/h10-11,13,15,28-29H,8-9,12,14H2,1-7H3 |
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| InChIKey | ZLALOTZACPVKOR-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 79.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.70 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 54677007) is 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one is Cc1cnc(CCC2(C(C)C)CC(O)=C(Sc3cc(C)c(CO)cc3C(C)(C)C)C(=O)O2)s1.
What is the InChIKey of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is ZLALOTZACPVKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S2/c1-15(2)26(9-8-22-27-13-17(4)32-22)12-20(29)23(24(30)31-26)33-21-10-16(3)18(14-28)11-19(21)25(5,6)7/h10-11,13,15,28-29H,8-9,12,14H2,1-7H3.
What are the key properties of 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 489.70 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54677007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).