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

C21H19FN2O5S — CID 4008600

IUPACmethyl 5-[[5-[(3-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)c(F)c3)C2=O)o1
InChIInChI=1S/C21H19FN2O5S/c1-28-20(26)17-7-5-14(29-17)12-24-19(25)18(30-21(24)27)11-13-4-6-16(15(22)10-13)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyXWWMQFCHLSIFAU-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.04
Rot. Bonds5

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

methyl 5-[[5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 4008600) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 5-[[5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID4008600
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC Namemethyl 5-[[5-[(3-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)c(F)c3)C2=O)o1
InChIInChI=1S/C21H19FN2O5S/c1-28-20(26)17-7-5-14(29-17)12-24-19(25)18(30-21(24)27)11-13-4-6-16(15(22)10-13)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyXWWMQFCHLSIFAU-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'}

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Related Compounds

methyl 5-[[5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3510357
methyl 5-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4560794
methyl 5-[[(5E)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6386687
methyl 5-[[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124549239
methyl 5-[[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4275248
methyl 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6377209
methyl 5-[[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5041303
methyl 5-[[5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3955016
methyl 5-[[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124548799
methyl 5-[[5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3398702
propan-2-yl 2-[(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126104750
methyl 5-[[5-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4587456

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(3-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-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 4008600) is methyl 5-[[5-[(3-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-[(3-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-[(3-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)c(F)c3)C2=O)o1.
What is the InChIKey of methyl 5-[[5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is XWWMQFCHLSIFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c1-28-20(26)17-7-5-14(29-17)12-24-19(25)18(30-21(24)27)11-13-4-6-16(15(22)10-13)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-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[5-[(3-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-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4008600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).