5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid

C21H21F2NO5S — CID 10388363

IUPAC5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)SCC2/C=C/C(O)C(F)(F)c2ccccc2)o1
InChIInChI=1S/C21H21F2NO5S/c22-21(23,14-5-2-1-3-6-14)18(25)11-8-15-13-30-20(28)24(15)12-4-7-16-9-10-17(29-16)19(26)27/h1-3,5-6,8-11,15,18,25H,4,7,12-13H2,(H,26,27)/b11-8+
InChIKeyKJPBDTQBSDFFRS-DHZHZOJOSA-N
MW437.46 g/mol
LogP4.16
Rot. Bonds9

About 5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid

5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid (PubChem CID 10388363) has the molecular formula C21H21F2NO5S and a molecular weight of 437.46 g/mol. Its IUPAC name is 5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid
PubChem CID10388363
Molecular FormulaC21H21F2NO5S
Molecular Weight437.46 g/mol
Exact Mass437.11
IUPAC Name5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN2C(=O)SCC2/C=C/C(O)C(F)(F)c2ccccc2)o1
InChIInChI=1S/C21H21F2NO5S/c22-21(23,14-5-2-1-3-6-14)18(25)11-8-15-13-30-20(28)24(15)12-4-7-16-9-10-17(29-16)19(26)27/h1-3,5-6,8-11,15,18,25H,4,7,12-13H2,(H,26,27)/b11-8+
InChIKeyKJPBDTQBSDFFRS-DHZHZOJOSA-N
XLogP4.16
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid (CID 10388363) is 5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid is O=C(O)c1ccc(CCCN2C(=O)SCC2/C=C/C(O)C(F)(F)c2ccccc2)o1.
What is the InChIKey of 5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid?
The InChIKey is KJPBDTQBSDFFRS-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21F2NO5S/c22-21(23,14-5-2-1-3-6-14)18(25)11-8-15-13-30-20(28)24(15)12-4-7-16-9-10-17(29-16)19(26)27/h1-3,5-6,8-11,15,18,25H,4,7,12-13H2,(H,26,27)/b11-8+.
What are the key properties of 5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid?
5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid has a molecular weight of 437.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propyl]furan-2-carboxylic acid is sourced from PubChem (CID 10388363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).