4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide

C22H19F3N2O3S — CID 42871365

IUPAC4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C22H19F3N2O3S/c1-3-26(2)19(28)16-9-7-14(8-10-16)12-18-20(29)27(21(30)31-18)13-15-5-4-6-17(11-15)22(23,24)25/h4-12H,3,13H2,1-2H3/b18-12-
InChIKeyUYKPGWHFVAWTRJ-PDGQHHTCSA-N
MW448.47 g/mol
LogP5.03
Rot. Bonds5

About 4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide

4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide (PubChem CID 42871365) has the molecular formula C22H19F3N2O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is 4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide
PubChem CID42871365
Molecular FormulaC22H19F3N2O3S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C22H19F3N2O3S/c1-3-26(2)19(28)16-9-7-14(8-10-16)12-18-20(29)27(21(30)31-18)13-15-5-4-6-17(11-15)22(23,24)25/h4-12H,3,13H2,1-2H3/b18-12-
InChIKeyUYKPGWHFVAWTRJ-PDGQHHTCSA-N
XLogP5.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 74019929
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
CID 162610711
4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-cyclohexyl-N-methylbenzamide
CID 71957605
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 26895390
4-[(Z)-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 174283042
2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3335031
(5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 162610654
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3923975
4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 42871416
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797
N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126182477
3-[(3-fluorophenyl)methyl]-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71958204

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide?
The IUPAC name of 4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide (CID 42871365) is 4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide?
The canonical SMILES for 4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide?
The InChIKey is UYKPGWHFVAWTRJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H19F3N2O3S/c1-3-26(2)19(28)16-9-7-14(8-10-16)12-18-20(29)27(21(30)31-18)13-15-5-4-6-17(11-15)22(23,24)25/h4-12H,3,13H2,1-2H3/b18-12-.
What are the key properties of 4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide?
4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide has a molecular weight of 448.47 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 42871365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).