2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C21H30FNO4S2 — CID 67082678

IUPAC2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(O)(C/C=C/[C@@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCCCCF
InChIInChI=1S/C21H30FNO4S2/c1-21(27,10-3-2-4-12-22)11-5-6-15-7-8-18(24)16(15)9-13-28-20-23-17(14-29-20)19(25)26/h5-6,14-16,27H,2-4,7-13H2,1H3,(H,25,26)/b6-5+/t15-,16-,21?/m1/s1
InChIKeyOVRFXBBSVQBLPG-CRVSWENESA-N
MW443.61 g/mol
LogP5.15
Rot. Bonds13

About 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67082678) has the molecular formula C21H30FNO4S2 and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67082678
Molecular FormulaC21H30FNO4S2
Molecular Weight443.61 g/mol
Exact Mass443.16
IUPAC Name2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(O)(C/C=C/[C@@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCCCCF
InChIInChI=1S/C21H30FNO4S2/c1-21(27,10-3-2-4-12-22)11-5-6-15-7-8-18(24)16(15)9-13-28-20-23-17(14-29-20)19(25)26/h5-6,14-16,27H,2-4,7-13H2,1H3,(H,25,26)/b6-5+/t15-,16-,21?/m1/s1
InChIKeyOVRFXBBSVQBLPG-CRVSWENESA-N
XLogP5.15
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]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

Related Compounds

2-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 15979081
2-[2-[(1R,2R)-2-[(E,4S)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 66978356
CID 67082748
CID 67082748
2-[2-[(1R,2R)-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 145971909
2-[2-[(1R,2R)-2-[(E,4S)-5-cyclopentyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 145977227
2-[2-[(1R,2R)-2-[(E,4S)-8-fluoro-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 145978309
2-[2-[(1R,2R)-2-[(E,4R)-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67082722
2-[2-[(1R,2R)-2-[(E,4S)-4-hydroxy-4,7,7-trimethyloct-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 145965248
2-[2-[(1R,2R)-2-[(E,4R)-5-cyclopentyl-4-hydroxy-4-methylpent-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 145966519
2-[2-[(1R,2R)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 44595183
2-[2-[(1R,5R)-2-oxo-5-[(1E)-7,8,8-trifluoro-4-hydroxy-4-methylocta-1,7-dienyl]cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 49846383
2-[2-[(1R,5R)-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 49846384

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67082678) is 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(O)(C/C=C/[C@@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCCCCF.
What is the InChIKey of 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OVRFXBBSVQBLPG-CRVSWENESA-N. The full InChI is InChI=1S/C21H30FNO4S2/c1-21(27,10-3-2-4-12-22)11-5-6-15-7-8-18(24)16(15)9-13-28-20-23-17(14-29-20)19(25)26/h5-6,14-16,27H,2-4,7-13H2,1H3,(H,25,26)/b6-5+/t15-,16-,21?/m1/s1.
What are the key properties of 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 443.61 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2S)-2-[(E)-9-fluoro-4-hydroxy-4-methylnon-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67082678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).