4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one

C20H25F2NO4S — CID 10319556

IUPAC4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one
SMILESO=C(CO)CCCCCN1C(=O)SCC1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C20H25F2NO4S/c21-20(22,15-7-3-1-4-8-15)18(26)11-10-16-14-28-19(27)23(16)12-6-2-5-9-17(25)13-24/h1,3-4,7-8,10-11,16,18,24,26H,2,5-6,9,12-14H2/b11-10+
InChIKeyCYYNOHIYQRXNPG-ZHACJKMWSA-N
MW413.49 g/mol
LogP3.35
Rot. Bonds11

About 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one

4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one (PubChem CID 10319556) has the molecular formula C20H25F2NO4S and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one
PubChem CID10319556
Molecular FormulaC20H25F2NO4S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Name4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one
SMILESO=C(CO)CCCCCN1C(=O)SCC1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C20H25F2NO4S/c21-20(22,15-7-3-1-4-8-15)18(26)11-10-16-14-28-19(27)23(16)12-6-2-5-9-17(25)13-24/h1,3-4,7-8,10-11,16,18,24,26H,2,5-6,9,12-14H2/b11-10+
InChIKeyCYYNOHIYQRXNPG-ZHACJKMWSA-N
XLogP3.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one?
The IUPAC name of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one (CID 10319556) is 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one?
The canonical SMILES for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one is O=C(CO)CCCCCN1C(=O)SCC1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one?
The InChIKey is CYYNOHIYQRXNPG-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H25F2NO4S/c21-20(22,15-7-3-1-4-8-15)18(26)11-10-16-14-28-19(27)23(16)12-6-2-5-9-17(25)13-24/h1,3-4,7-8,10-11,16,18,24,26H,2,5-6,9,12-14H2/b11-10+.
What are the key properties of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one?
4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one has a molecular weight of 413.49 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-(7-hydroxy-6-oxoheptyl)-1,3-thiazolidin-2-one is sourced from PubChem (CID 10319556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).