2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde

C16H20FNO2S — CID 89317063

IUPAC2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde
SMILESCC(C)CCN1C(=O)C(CC=O)SC1c1ccccc1F
InChIInChI=1S/C16H20FNO2S/c1-11(2)7-9-18-15(20)14(8-10-19)21-16(18)12-5-3-4-6-13(12)17/h3-6,10-11,14,16H,7-9H2,1-2H3
InChIKeyCWIUQDJZIUMFSE-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.40
Rot. Bonds6

About 2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde

2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde (PubChem CID 89317063) has the molecular formula C16H20FNO2S and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde
PubChem CID89317063
Molecular FormulaC16H20FNO2S
Molecular Weight309.41 g/mol
Exact Mass309.12
IUPAC Name2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde
SMILESCC(C)CCN1C(=O)C(CC=O)SC1c1ccccc1F
InChIInChI=1S/C16H20FNO2S/c1-11(2)7-9-18-15(20)14(8-10-19)21-16(18)12-5-3-4-6-13(12)17/h3-6,10-11,14,16H,7-9H2,1-2H3
InChIKeyCWIUQDJZIUMFSE-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde?
The IUPAC name of 2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde (CID 89317063) is 2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde is CC(C)CCN1C(=O)C(CC=O)SC1c1ccccc1F.
What is the InChIKey of 2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde?
The InChIKey is CWIUQDJZIUMFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2S/c1-11(2)7-9-18-15(20)14(8-10-19)21-16(18)12-5-3-4-6-13(12)17/h3-6,10-11,14,16H,7-9H2,1-2H3.
What are the key properties of 2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde?
2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde has a molecular weight of 309.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-yl]acetaldehyde is sourced from PubChem (CID 89317063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).