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

C15H18FNO3S — CID 3424180

IUPACethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCSC1c1ccccc1F
InChIInChI=1S/C15H18FNO3S/c1-2-20-14(19)8-7-13(18)17-9-10-21-15(17)11-5-3-4-6-12(11)16/h3-6,15H,2,7-10H2,1H3
InChIKeyZKAGVXUVBDKSDF-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.74
Rot. Bonds5

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

ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate (PubChem CID 3424180) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
PubChem CID3424180
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Nameethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCSC1c1ccccc1F
InChIInChI=1S/C15H18FNO3S/c1-2-20-14(19)8-7-13(18)17-9-10-21-15(17)11-5-3-4-6-12(11)16/h3-6,15H,2,7-10H2,1H3
InChIKeyZKAGVXUVBDKSDF-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.74
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
tert-butyl (2R,4R)-2-(4-fluorophenyl)-4-hydroxy-1,3-thiazolidine-3-carboxylate
CID 138973185
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-(3-Fluorophenyl)-3-(2-hydroxyethyl)-5-methyl-1,3-thiazolidin-4-one
CID 24712050
3-[2-(2-Fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoic acid
CID 24715274

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate (CID 3424180) is ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCSC1c1ccccc1F.
What is the InChIKey of ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate?
The InChIKey is ZKAGVXUVBDKSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-2-20-14(19)8-7-13(18)17-9-10-21-15(17)11-5-3-4-6-12(11)16/h3-6,15H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate?
ethyl 4-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate has a molecular weight of 311.38 g/mol, XLogP of 2.74, 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-fluorophenyl)-1,3-thiazolidin-3-yl]-4-oxobutanoate is sourced from PubChem (CID 3424180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).