7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid

C20H25F2NO4S — CID 10024738

IUPAC7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)SCC1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C20H25F2NO4S/c21-20(22,15-8-4-3-5-9-15)17(24)12-11-16-14-28-19(27)23(16)13-7-2-1-6-10-18(25)26/h3-5,8-9,11-12,16-17,24H,1-2,6-7,10,13-14H2,(H,25,26)/b12-11+
InChIKeyHLLMKHSJFZGZPV-VAWYXSNFSA-N
MW413.49 g/mol
LogP4.27
Rot. Bonds11

About 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid

7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid (PubChem CID 10024738) has the molecular formula C20H25F2NO4S and a molecular weight of 413.49 g/mol. Its IUPAC name is 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid
PubChem CID10024738
Molecular FormulaC20H25F2NO4S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Name7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)SCC1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C20H25F2NO4S/c21-20(22,15-8-4-3-5-9-15)17(24)12-11-16-14-28-19(27)23(16)13-7-2-1-6-10-18(25)26/h3-5,8-9,11-12,16-17,24H,1-2,6-7,10,13-14H2,(H,25,26)/b12-11+
InChIKeyHLLMKHSJFZGZPV-VAWYXSNFSA-N
XLogP4.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid?
The IUPAC name of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid (CID 10024738) is 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid.
What is the SMILES notation for 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid?
The canonical SMILES for 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)SCC1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid?
The InChIKey is HLLMKHSJFZGZPV-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H25F2NO4S/c21-20(22,15-8-4-3-5-9-15)17(24)12-11-16-14-28-19(27)23(16)13-7-2-1-6-10-18(25)26/h3-5,8-9,11-12,16-17,24H,1-2,6-7,10,13-14H2,(H,25,26)/b12-11+.
What are the key properties of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid?
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid has a molecular weight of 413.49 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid is sourced from PubChem (CID 10024738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).