2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

C17H12FN3O3S — CID 1232368

IUPAC2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccccn2)C1=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H12FN3O3S/c18-11-4-6-12(7-5-11)20-15(22)10-21-16(23)14(25-17(21)24)9-13-3-1-2-8-19-13/h1-9H,10H2,(H,20,22)/b14-9+
InChIKeyPHUNRQPOSSKPCH-NTEUORMPSA-N
MW357.37 g/mol
LogP2.90
Rot. Bonds4

About 2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 1232368) has the molecular formula C17H12FN3O3S and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
PubChem CID1232368
Molecular FormulaC17H12FN3O3S
Molecular Weight357.37 g/mol
Exact Mass357.06
IUPAC Name2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccccn2)C1=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H12FN3O3S/c18-11-4-6-12(7-5-11)20-15(22)10-21-16(23)14(25-17(21)24)9-13-3-1-2-8-19-13/h1-9H,10H2,(H,20,22)/b14-9+
InChIKeyPHUNRQPOSSKPCH-NTEUORMPSA-N
XLogP2.90
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632028
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 16631973
N-(4-fluorophenyl)-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632035
N-(4-fluorophenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1228063
2-[2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 1232148
2-[(5Z)-5-[(3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126351636
N-(4-chlorophenyl)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632000
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
N-(4-chlorophenyl)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124654366
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 16629090
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)propanamide
CID 1382951
2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 1229450

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 1232368) is 2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccccn2)C1=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is PHUNRQPOSSKPCH-NTEUORMPSA-N. The full InChI is InChI=1S/C17H12FN3O3S/c18-11-4-6-12(7-5-11)20-15(22)10-21-16(23)14(25-17(21)24)9-13-3-1-2-8-19-13/h1-9H,10H2,(H,20,22)/b14-9+.
What are the key properties of 2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?
2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 357.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1232368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).