2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

C21H20FN3O4S — CID 126241746

IUPAC2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O)Nc1cccc(F)c1
InChIInChI=1S/C21H20FN3O4S/c22-14-5-4-6-15(11-14)23-18(26)13-25-20(27)17(30-21(25)28)12-16-7-8-19(29-16)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13H2,(H,23,26)/b17-12+
InChIKeyCEXOGHSUGAXSLG-SFQUDFHCSA-N
MW429.47 g/mol
LogP4.08
Rot. Bonds5

About 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126241746) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
PubChem CID126241746
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O)Nc1cccc(F)c1
InChIInChI=1S/C21H20FN3O4S/c22-14-5-4-6-15(11-14)23-18(26)13-25-20(27)17(30-21(25)28)12-16-7-8-19(29-16)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13H2,(H,23,26)/b17-12+
InChIKeyCEXOGHSUGAXSLG-SFQUDFHCSA-N
XLogP4.08
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126240777
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2261440
N-(3-fluorophenyl)-2-[(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126249691
2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126257049
N-(3-fluorophenyl)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126242262
N-(3-fluorophenyl)-2-[(5E)-5-[(4-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126237785
methyl 3-[5-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126239249
2-[(4E)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126107842
2-[(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126236099
2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126235375
N-(2,4-dimethylphenyl)-2-[(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126020113
5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 3619361

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126241746) is 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is CEXOGHSUGAXSLG-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c22-14-5-4-6-15(11-14)23-18(26)13-25-20(27)17(30-21(25)28)12-16-7-8-19(29-16)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10,13H2,(H,23,26)/b17-12+.
What are the key properties of 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 429.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-2,4-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126241746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).