methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C21H19FN2O5S — CID 3510357

IUPACmethyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(N4CCCC4)cc3F)C2=O)o1
InChIInChI=1S/C21H19FN2O5S/c1-28-20(26)17-7-6-15(29-17)12-24-19(25)18(30-21(24)27)10-13-4-5-14(11-16(13)22)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyKOMRNZQLHBLVOQ-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.04
Rot. Bonds5

About methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 3510357) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID3510357
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC Namemethyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(N4CCCC4)cc3F)C2=O)o1
InChIInChI=1S/C21H19FN2O5S/c1-28-20(26)17-7-6-15(29-17)12-24-19(25)18(30-21(24)27)10-13-4-5-14(11-16(13)22)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyKOMRNZQLHBLVOQ-UHFFFAOYSA-N
XLogP4.04
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(4Z)-4-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6289739
methyl 5-[[5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4008600
3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4206765
methyl 5-[[5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3938977
methyl 5-[[5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5152749
tert-butyl 2-[(5Z)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 17046978
methyl 5-[[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6045951
methyl 5-[[5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3271865
methyl 5-[[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392494
methyl 5-[[(5E)-5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6173332
methyl 5-[[(5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126391756
methyl 5-[[5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3887482

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 3510357) is methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(N4CCCC4)cc3F)C2=O)o1.
What is the InChIKey of methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is KOMRNZQLHBLVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c1-28-20(26)17-7-6-15(29-17)12-24-19(25)18(30-21(24)27)10-13-4-5-14(11-16(13)22)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12H2,1H3.
What are the key properties of methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3510357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).