2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H24F3NO4S2 — CID 67127557

IUPAC2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@](O)(C/C=C/C1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC(F)=C(F)F
InChIInChI=1S/C20H24F3NO4S2/c1-20(28,9-6-14(21)17(22)23)8-2-3-12-4-5-16(25)13(12)7-10-29-19-24-15(11-30-19)18(26)27/h2-3,11-13,28H,4-10H2,1H3,(H,26,27)/b3-2+/t12?,13-,20+/m1/s1
InChIKeyFXVDFPWMKDFSDI-VHUMJWGNSA-N
MW463.54 g/mol
LogP5.47
Rot. Bonds11

About 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67127557) has the molecular formula C20H24F3NO4S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67127557
Molecular FormulaC20H24F3NO4S2
Molecular Weight463.54 g/mol
Exact Mass463.11
IUPAC Name2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@](O)(C/C=C/C1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC(F)=C(F)F
InChIInChI=1S/C20H24F3NO4S2/c1-20(28,9-6-14(21)17(22)23)8-2-3-12-4-5-16(25)13(12)7-10-29-19-24-15(11-30-19)18(26)27/h2-3,11-13,28H,4-10H2,1H3,(H,26,27)/b3-2+/t12?,13-,20+/m1/s1
InChIKeyFXVDFPWMKDFSDI-VHUMJWGNSA-N
XLogP5.47
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67127557) is 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is C[C@](O)(C/C=C/C1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCC(F)=C(F)F.
What is the InChIKey of 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FXVDFPWMKDFSDI-VHUMJWGNSA-N. The full InChI is InChI=1S/C20H24F3NO4S2/c1-20(28,9-6-14(21)17(22)23)8-2-3-12-4-5-16(25)13(12)7-10-29-19-24-15(11-30-19)18(26)27/h2-3,11-13,28H,4-10H2,1H3,(H,26,27)/b3-2+/t12?,13-,20+/m1/s1.
What are the key properties of 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-2-oxo-5-[(1E,4R)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67127557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).