5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C11H6F3NO3S — CID 74403639

IUPAC5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OC(F)(F)F)cc2)S1
InChIInChI=1S/C11H6F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)5-8-9(16)15-10(17)19-8/h1-5H,(H,15,16,17)
InChIKeyQLJZRTOWAKEAEW-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.91
Rot. Bonds2

About 5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 74403639) has the molecular formula C11H6F3NO3S and a molecular weight of 289.23 g/mol. Its IUPAC name is 5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID74403639
Molecular FormulaC11H6F3NO3S
Molecular Weight289.23 g/mol
Exact Mass289.00
IUPAC Name5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OC(F)(F)F)cc2)S1
InChIInChI=1S/C11H6F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)5-8-9(16)15-10(17)19-8/h1-5H,(H,15,16,17)
InChIKeyQLJZRTOWAKEAEW-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.91
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

(5Z)-5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87403925
5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87403926
(5Z)-5-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168953768
(5E)-5-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87403527
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
(5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87404156
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
(5Z)-5-[[5-[2-hydroxy-5-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 11566902
(5Z)-5-[[4-(4-phenoxyphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168664662
5-[[3-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85071073
(5E)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1397819
5-[[4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74993371

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 74403639) is 5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(OC(F)(F)F)cc2)S1.
What is the InChIKey of 5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QLJZRTOWAKEAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)5-8-9(16)15-10(17)19-8/h1-5H,(H,15,16,17).
What are the key properties of 5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 289.23 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 74403639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).