About 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 15979339) has the molecular formula C21H30N2O4S2
and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid |
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| PubChem CID | 15979339 |
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| Molecular Formula | C21H30N2O4S2 |
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| Molecular Weight | 438.62 g/mol |
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| Exact Mass | 438.16 |
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| IUPAC Name | 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid |
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| SMILES | O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/CC(O)CC2CCCCC2)n1 |
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| InChI | InChI=1S/C21H30N2O4S2/c24-17(13-15-5-2-1-3-6-15)8-4-7-16-9-10-19(25)23(16)11-12-28-21-22-18(14-29-21)20(26)27/h4,7,14-17,24H,1-3,5-6,8-13H2,(H,26,27)/b7-4+/t16-,17?/m0/s1 |
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| InChIKey | LSBMMWCSHAXJMH-RBRFFWLXSA-N |
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| XLogP | 4.20 |
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| TPSA | 90.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 438.62 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 15979339) is 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/CC(O)CC2CCCCC2)n1.
What is the InChIKey of 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LSBMMWCSHAXJMH-RBRFFWLXSA-N. The full InChI is InChI=1S/C21H30N2O4S2/c24-17(13-15-5-2-1-3-6-15)8-4-7-16-9-10-19(25)23(16)11-12-28-21-22-18(14-29-21)20(26)27/h4,7,14-17,24H,1-3,5-6,8-13H2,(H,26,27)/b7-4+/t16-,17?/m0/s1.
What are the key properties of 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 438.62 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 15979339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).