2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C23H33NO4S2 — CID 67082664

About 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67082664) has the molecular formula C23H33NO4S2 and a molecular weight of 451.65 g/mol. Its IUPAC name is 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 67082664
• Molecular Formula: C23H33NO4S2
• Molecular Weight: 451.65 g/mol
• Exact Mass: 451.19
• IUPAC Name: 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC1CCCC1
• InChI: InChI=1S/C23H33NO4S2/c1-23(28,13-10-16-5-2-3-6-16)12-4-7-17-8-9-20(25)18(17)11-14-29-22-24-19(15-30-22)21(26)27/h4,7,15-18,28H,2-3,5-6,8-14H2,1H3,(H,26,27)/b7-4+/t17-,18+,23+/m0/s1
• InChIKey: KDQDRGFULWPJSD-FCLIPOECSA-N
• XLogP: 5.59
• TPSA: 87.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• 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,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67082664) is 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC1CCCC1.

What is the InChIKey of 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is KDQDRGFULWPJSD-FCLIPOECSA-N. The full InChI is InChI=1S/C23H33NO4S2/c1-23(28,13-10-16-5-2-3-6-16)12-4-7-17-8-9-20(25)18(17)11-14-29-22-24-19(15-30-22)21(26)27/h4,7,15-18,28H,2-3,5-6,8-14H2,1H3,(H,26,27)/b7-4+/t17-,18+,23+/m0/s1.

What are the key properties of 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 451.65 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,2R)-2-[(E,4S)-6-cyclopentyl-4-hydroxy-4-methylhex-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67082664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).