2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H18F3N3O3S — CID 71961786

IUPAC2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)c1ccc(C=C2SC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-26(2)14-9-7-13(8-10-14)11-17-19(29)27(20(30)31-17)12-18(28)25-16-6-4-3-5-15(16)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyFPYXVYPEPKROMH-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.45
Rot. Bonds5

About 2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 71961786) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID71961786
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)c1ccc(C=C2SC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-26(2)14-9-7-13(8-10-14)11-17-19(29)27(20(30)31-17)12-18(28)25-16-6-4-3-5-15(16)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyFPYXVYPEPKROMH-UHFFFAOYSA-N
XLogP4.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 71961786) is 2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CN(C)c1ccc(C=C2SC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1.
What is the InChIKey of 2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FPYXVYPEPKROMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-26(2)14-9-7-13(8-10-14)11-17-19(29)27(20(30)31-17)12-18(28)25-16-6-4-3-5-15(16)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28).
What are the key properties of 2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 449.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 71961786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).