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

C20H23F4NO4S — CID 10478879

IUPAC7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic acid
SMILESO=C1SCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CCCCCC(F)(F)C(=O)O
InChIInChI=1S/C20H23F4NO4S/c21-19(22,17(27)28)11-5-2-6-12-25-15(13-30-18(25)29)9-10-16(26)20(23,24)14-7-3-1-4-8-14/h1,3-4,7-10,15-16,26H,2,5-6,11-13H2,(H,27,28)/b10-9+
InChIKeyZORRWYXADYQDGN-MDZDMXLPSA-N
MW449.47 g/mol
LogP4.51
Rot. Bonds11

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

7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic acid (PubChem CID 10478879) has the molecular formula C20H23F4NO4S and a molecular weight of 449.47 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]-2,2-difluoroheptanoic acid.

Molecular Properties

Compound Name7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic acid
PubChem CID10478879
Molecular FormulaC20H23F4NO4S
Molecular Weight449.47 g/mol
Exact Mass449.13
IUPAC Name7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic acid
SMILESO=C1SCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CCCCCC(F)(F)C(=O)O
InChIInChI=1S/C20H23F4NO4S/c21-19(22,17(27)28)11-5-2-6-12-25-15(13-30-18(25)29)9-10-16(26)20(23,24)14-7-3-1-4-8-14/h1,3-4,7-10,15-16,26H,2,5-6,11-13H2,(H,27,28)/b10-9+
InChIKeyZORRWYXADYQDGN-MDZDMXLPSA-N
XLogP4.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.51
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]-2,2-difluoroheptanoic acid?
The IUPAC name of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic acid (CID 10478879) is 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic 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]-2,2-difluoroheptanoic acid?
The canonical SMILES for 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic acid is O=C1SCC(/C=C/C(O)C(F)(F)c2ccccc2)N1CCCCCC(F)(F)C(=O)O.
What is the InChIKey of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic acid?
The InChIKey is ZORRWYXADYQDGN-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H23F4NO4S/c21-19(22,17(27)28)11-5-2-6-12-25-15(13-30-18(25)29)9-10-16(26)20(23,24)14-7-3-1-4-8-14/h1,3-4,7-10,15-16,26H,2,5-6,11-13H2,(H,27,28)/b10-9+.
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]-2,2-difluoroheptanoic acid?
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic acid has a molecular weight of 449.47 g/mol, XLogP of 4.51, 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]-2,2-difluoroheptanoic acid is sourced from PubChem (CID 10478879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).