2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C20H13ClF3N3O4S — CID 2065555

IUPAC2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(/C=C1\SC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H13ClF3N3O4S/c21-11-5-7-12(8-6-11)25-16(28)9-15-18(30)27(19(31)32-15)10-17(29)26-14-4-2-1-3-13(14)20(22,23)24/h1-9H,10H2,(H,25,28)(H,26,29)/b15-9-
InChIKeyHAKHHIYGRGIVLS-DHDCSXOGSA-N
MW483.86 g/mol
LogP4.52
Rot. Bonds5

About 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2065555) has the molecular formula C20H13ClF3N3O4S and a molecular weight of 483.86 g/mol. Its IUPAC name is 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2065555
Molecular FormulaC20H13ClF3N3O4S
Molecular Weight483.86 g/mol
Exact Mass483.03
IUPAC Name2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(/C=C1\SC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H13ClF3N3O4S/c21-11-5-7-12(8-6-11)25-16(28)9-15-18(30)27(19(31)32-15)10-17(29)26-14-4-2-1-3-13(14)20(22,23)24/h1-9H,10H2,(H,25,28)(H,26,29)/b15-9-
InChIKeyHAKHHIYGRGIVLS-DHDCSXOGSA-N
XLogP4.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.86
LogP ≤ 54.52
H-Bond Donors ≤ 52
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-chloro-2-(trifluoromethyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4969408
3-Benzyl-5-(4-chloroanilino)-1,3-thiazolidine-2,4-dione
CID 2910124
2-[5-(4-chlorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 1308950
N-(4-chlorophenyl)-2-[(5Z)-5-[2-(4-fluoroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1416712
N-(4-chlorophenyl)-2-{5-[(4-fluorophenyl)methylene]-2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide
CID 1583408
2-[(4E)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2062489
(E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 2604167
N-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methylamino]acetamide
CID 4824820
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5630088
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16631912
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16631913
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 16631984

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2065555) is 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(/C=C1\SC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HAKHHIYGRGIVLS-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H13ClF3N3O4S/c21-11-5-7-12(8-6-11)25-16(28)9-15-18(30)27(19(31)32-15)10-17(29)26-14-4-2-1-3-13(14)20(22,23)24/h1-9H,10H2,(H,25,28)(H,26,29)/b15-9-.
What are the key properties of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 483.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2065555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).