2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H26F3NO4S2 — CID 76663235

About 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 76663235) has the molecular formula C20H26F3NO4S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 76663235
• Molecular Formula: C20H26F3NO4S2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.13
• IUPAC Name: 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(O)(CC=CC1CCC(=O)C1CCSc1nc(C(=O)O)cs1)CCCC(F)(F)F
• InChI: InChI=1S/C20H26F3NO4S2/c1-19(28,9-3-10-20(21,22)23)8-2-4-13-5-6-16(25)14(13)7-11-29-18-24-15(12-30-18)17(26)27/h2,4,12-14,28H,3,5-11H2,1H3,(H,26,27)
• InChIKey: DOXOPVHOBYRTKT-UHFFFAOYSA-N
• XLogP: 5.35
• 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	465.56
LogP ≤ 5	5.35
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-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 76663235) is 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(O)(CC=CC1CCC(=O)C1CCSc1nc(C(=O)O)cs1)CCCC(F)(F)F.

What is the InChIKey of 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is DOXOPVHOBYRTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO4S2/c1-19(28,9-3-10-20(21,22)23)8-2-4-13-5-6-16(25)14(13)7-11-29-18-24-15(12-30-18)17(26)27/h2,4,12-14,28H,3,5-11H2,1H3,(H,26,27).

What are the key properties of 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 465.56 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-oxo-5-(8,8,8-trifluoro-4-hydroxy-4-methyloct-1-enyl)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 76663235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).