2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C23H33NO4S2 — CID 143058494

About 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 143058494) has the molecular formula C23H33NO4S2 and a molecular weight of 451.65 g/mol. Its IUPAC name is 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 143058494
• Molecular Formula: C23H33NO4S2
• Molecular Weight: 451.65 g/mol
• Exact Mass: 451.19
• IUPAC Name: 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(O)(C/C=C/C1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CC1CCCCC1
• InChI: InChI=1S/C23H33NO4S2/c1-23(28,14-16-6-3-2-4-7-16)12-5-8-17-9-10-20(25)18(17)11-13-29-22-24-19(15-30-22)21(26)27/h5,8,15-18,28H,2-4,6-7,9-14H2,1H3,(H,26,27)/b8-5+/t17?,18-,23?/m1/s1
• InChIKey: KHRGRSKABAKMKS-GHURZWOSSA-N
• XLogP: 5.59
• TPSA: 87.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 143058494) is 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(O)(C/C=C/C1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CC1CCCCC1.

What is the InChIKey of 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is KHRGRSKABAKMKS-GHURZWOSSA-N. The full InChI is InChI=1S/C23H33NO4S2/c1-23(28,14-16-6-3-2-4-7-16)12-5-8-17-9-10-20(25)18(17)11-13-29-22-24-19(15-30-22)21(26)27/h5,8,15-18,28H,2-4,6-7,9-14H2,1H3,(H,26,27)/b8-5+/t17?,18-,23?/m1/s1.

What are the key properties of 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 451.65 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R)-2-[(E)-5-cyclohexyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 143058494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).