ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate

C15H17F2NO3S — CID 4246923

IUPACethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCSC1c1ccc(F)cc1F
InChIInChI=1S/C15H17F2NO3S/c1-2-21-14(20)6-5-13(19)18-7-8-22-15(18)11-4-3-10(16)9-12(11)17/h3-4,9,15H,2,5-8H2,1H3
InChIKeyAUFJRJPYXMDYSS-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.88
Rot. Bonds5

About ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate

ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate (PubChem CID 4246923) has the molecular formula C15H17F2NO3S and a molecular weight of 329.37 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
PubChem CID4246923
Molecular FormulaC15H17F2NO3S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Nameethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCSC1c1ccc(F)cc1F
InChIInChI=1S/C15H17F2NO3S/c1-2-21-14(20)6-5-13(19)18-7-8-22-15(18)11-4-3-10(16)9-12(11)17/h3-4,9,15H,2,5-8H2,1H3
InChIKeyAUFJRJPYXMDYSS-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
CID 666564
ethyl (4S)-2-(4-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate
CID 122189882
3-[2-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N,N-dimethylpropanamide
CID 24712036
Ethyl 2-(2-(4-fluorophenyl)-4-oxothiazolidin-3-yl)acetate
CID 23764243
ethyl (4S)-2-(3-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate
CID 122189883
ethyl (4S)-2-(2-fluorophenyl)-3-prop-2-ynoyl-1,3-thiazolidine-4-carboxylate
CID 122189884
methyl 3-[1-benzyl-2-(ethylthio)-3,4-dimethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]propanoate
CID 5348243
Ethyl 2-(4-oxo-2-phenyl-thiazolidin-3-yl)acetate
CID 23823184
1-[2-(3-Fluorophenyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 3479070
2-(2,4-Difluorophenyl)-3-(2-hydroxyethyl)-5-methyl-1,3-thiazolidin-4-one
CID 24711933
Ethyl 4-[butyl-[2-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]butanoate
CID 45950676
methyl [(S)-1-(o-fluorobenzoyl)-3-pyrrolidinylthio]acetate
CID 99981976

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate (CID 4246923) is ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCSC1c1ccc(F)cc1F.
What is the InChIKey of ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate?
The InChIKey is AUFJRJPYXMDYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3S/c1-2-21-14(20)6-5-13(19)18-7-8-22-15(18)11-4-3-10(16)9-12(11)17/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate?
ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate has a molecular weight of 329.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate is sourced from PubChem (CID 4246923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).