[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C21H23FN2O4S — CID 7602254

About [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 7602254) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

• Compound Name: [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
• PubChem CID: 7602254
• Molecular Formula: C21H23FN2O4S
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.14
• IUPAC Name: [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
• SMILES: Cc1cc(C(=O)COC(=O)CN2CCSC2=O)c(C)n1CCc1ccc(F)cc1
• InChI: InChI=1S/C21H23FN2O4S/c1-14-11-18(15(2)24(14)8-7-16-3-5-17(22)6-4-16)19(25)13-28-20(26)12-23-9-10-29-21(23)27/h3-6,11H,7-10,12-13H2,1-2H3
• InChIKey: QKMACTUUKWDVHY-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?

The IUPAC name of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 7602254) is [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

What is the SMILES notation for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?

The canonical SMILES for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is Cc1cc(C(=O)COC(=O)CN2CCSC2=O)c(C)n1CCc1ccc(F)cc1.

What is the InChIKey of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?

The InChIKey is QKMACTUUKWDVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-14-11-18(15(2)24(14)8-7-16-3-5-17(22)6-4-16)19(25)13-28-20(26)12-23-9-10-29-21(23)27/h3-6,11H,7-10,12-13H2,1-2H3.

What are the key properties of [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?

[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 418.49 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 7602254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).