5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione

C19H15F3N2O3S — CID 3097394

IUPAC5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(CNc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H15F3N2O3S/c1-27-15-7-5-12(6-8-15)9-16-17(25)24(18(26)28-16)11-23-14-4-2-3-13(10-14)19(20,21)22/h2-10,23H,11H2,1H3
InChIKeyJUOWQLYRWKPKIH-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.82
Rot. Bonds5

About 5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione

5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3097394) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID3097394
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(CNc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H15F3N2O3S/c1-27-15-7-5-12(6-8-15)9-16-17(25)24(18(26)28-16)11-23-14-4-2-3-13(10-14)19(20,21)22/h2-10,23H,11H2,1H3
InChIKeyJUOWQLYRWKPKIH-UHFFFAOYSA-N
XLogP4.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.82
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

2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16632075
5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 5111310
5-[(2-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 4091963
3-[(4-iodoanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2865413
(5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1205442
2-[5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3335031
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16632084
3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3405628
(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 45105339
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 5202454
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498804

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione (CID 3097394) is 5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(C=C2SC(=O)N(CNc3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JUOWQLYRWKPKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-27-15-7-5-12(6-8-15)9-16-17(25)24(18(26)28-16)11-23-14-4-2-3-13(10-14)19(20,21)22/h2-10,23H,11H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione?
5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 408.40 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3097394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).