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

C21H17F3N2O3S — CID 3335031

IUPAC2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1ccc(C=C2SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C21H17F3N2O3S/c1-2-13-6-8-14(9-7-13)10-17-19(28)26(20(29)30-17)12-18(27)25-16-5-3-4-15(11-16)21(22,23)24/h3-11H,2,12H2,1H3,(H,25,27)
InChIKeySJDBHMPYCQIXHC-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.94
Rot. Bonds5

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

2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3335031) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID3335031
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1ccc(C=C2SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C21H17F3N2O3S/c1-2-13-6-8-14(9-7-13)10-17-19(28)26(20(29)30-17)12-18(27)25-16-5-3-4-15(11-16)21(22,23)24/h3-11H,2,12H2,1H3,(H,25,27)
InChIKeySJDBHMPYCQIXHC-UHFFFAOYSA-N
XLogP4.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
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

2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16632084
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16632075
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16629154
2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1285868
N-(3-chloro-4-fluorophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126372540
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126357177
N-(4-ethylphenyl)-2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126188596
2-[(5E)-2,4-dioxo-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126334370
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
N-(3-methylphenyl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1317943
2-[(5E)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126182369

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 3335031) is 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCc1ccc(C=C2SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SJDBHMPYCQIXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c1-2-13-6-8-14(9-7-13)10-17-19(28)26(20(29)30-17)12-18(27)25-16-5-3-4-15(11-16)21(22,23)24/h3-11H,2,12H2,1H3,(H,25,27).
What are the key properties of 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 434.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3335031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).