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

C20H18F3N3O2S — CID 5111310

IUPAC5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(C=C2SC(=O)N(CNc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-25(2)16-8-6-13(7-9-16)10-17-18(27)26(19(28)29-17)12-24-15-5-3-4-14(11-15)20(21,22)23/h3-11,24H,12H2,1-2H3
InChIKeyNXKIFXWLEQFHPO-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.88
Rot. Bonds5

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

5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 5111310) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID5111310
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(C=C2SC(=O)N(CNc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-25(2)16-8-6-13(7-9-16)10-17-18(27)26(19(28)29-17)12-24-15-5-3-4-14(11-15)20(21,22)23/h3-11,24H,12H2,1-2H3
InChIKeyNXKIFXWLEQFHPO-UHFFFAOYSA-N
XLogP4.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.88
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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Related Compounds

5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 3097394
5-[(2-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 4091963
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 600857
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
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16632075
(5E)-3-[(3-bromoanilino)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132805383
5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 592348
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5373294
(5Z)-5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5284909
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one
CID 171132175

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione (CID 5111310) is 5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(C=C2SC(=O)N(CNc3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NXKIFXWLEQFHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-25(2)16-8-6-13(7-9-16)10-17-18(27)26(19(28)29-17)12-24-15-5-3-4-14(11-15)20(21,22)23/h3-11,24H,12H2,1-2H3.
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 421.44 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5111310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).