ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate

C20H21FN2O4S — CID 2499866

IUPACethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1CC(=O)N1CCCC1
InChIInChI=1S/C20H21FN2O4S/c1-2-27-19(25)12-18-23(13-17(24)22-9-3-4-10-22)20(26)16(28-18)11-14-5-7-15(21)8-6-14/h5-8,11-12H,2-4,9-10,13H2,1H3/b16-11+,18-12+
InChIKeyFARPQKTVTRFMGD-QYYRWZOBSA-N
MW404.46 g/mol
LogP0.84
Rot. Bonds5

About ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2499866) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2499866
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Nameethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1CC(=O)N1CCCC1
InChIInChI=1S/C20H21FN2O4S/c1-2-27-19(25)12-18-23(13-17(24)22-9-3-4-10-22)20(26)16(28-18)11-14-5-7-15(21)8-6-14/h5-8,11-12H,2-4,9-10,13H2,1H3/b16-11+,18-12+
InChIKeyFARPQKTVTRFMGD-QYYRWZOBSA-N
XLogP0.84
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate (CID 2499866) is ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1CC(=O)N1CCCC1.
What is the InChIKey of ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is FARPQKTVTRFMGD-QYYRWZOBSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-2-27-19(25)12-18-23(13-17(24)22-9-3-4-10-22)20(26)16(28-18)11-14-5-7-15(21)8-6-14/h5-8,11-12H,2-4,9-10,13H2,1H3/b16-11+,18-12+.
What are the key properties of ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 404.46 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2499866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).