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

C22H29F2NO5S — CID 10456814

IUPAC7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid
SMILESCOCc1cccc(C(F)(F)C(O)/C=C/C2CSC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C22H29F2NO5S/c1-30-14-16-7-6-8-17(13-16)22(23,24)19(26)11-10-18-15-31-21(29)25(18)12-5-3-2-4-9-20(27)28/h6-8,10-11,13,18-19,26H,2-5,9,12,14-15H2,1H3,(H,27,28)/b11-10+
InChIKeyXUJGJPXQPMPXAK-ZHACJKMWSA-N
MW457.54 g/mol
LogP4.41
Rot. Bonds13

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

7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid (PubChem CID 10456814) has the molecular formula C22H29F2NO5S and a molecular weight of 457.54 g/mol. Its IUPAC name is 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid
PubChem CID10456814
Molecular FormulaC22H29F2NO5S
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC Name7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid
SMILESCOCc1cccc(C(F)(F)C(O)/C=C/C2CSC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C22H29F2NO5S/c1-30-14-16-7-6-8-17(13-16)22(23,24)19(26)11-10-18-15-31-21(29)25(18)12-5-3-2-4-9-20(27)28/h6-8,10-11,13,18-19,26H,2-5,9,12,14-15H2,1H3,(H,27,28)/b11-10+
InChIKeyXUJGJPXQPMPXAK-ZHACJKMWSA-N
XLogP4.41
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.41
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 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid?
The IUPAC name of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid (CID 10456814) is 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-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-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid?
The canonical SMILES for 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid is COCc1cccc(C(F)(F)C(O)/C=C/C2CSC(=O)N2CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid?
The InChIKey is XUJGJPXQPMPXAK-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H29F2NO5S/c1-30-14-16-7-6-8-17(13-16)22(23,24)19(26)11-10-18-15-31-21(29)25(18)12-5-3-2-4-9-20(27)28/h6-8,10-11,13,18-19,26H,2-5,9,12,14-15H2,1H3,(H,27,28)/b11-10+.
What are the key properties of 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid?
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid has a molecular weight of 457.54 g/mol, XLogP of 4.41, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(E)-4,4-difluoro-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid is sourced from PubChem (CID 10456814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).