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

C11H5F4NO3S — CID 87404156

IUPAC(5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(F)cc2OC(F)(F)F)S1
InChIInChI=1S/C11H5F4NO3S/c12-6-2-1-5(7(4-6)19-11(13,14)15)3-8-9(17)16-10(18)20-8/h1-4H,(H,16,17,18)/b8-3+
InChIKeyWCWNCVBRPBMOOG-FPYGCLRLSA-N
MW307.22 g/mol
LogP3.05
Rot. Bonds2

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

(5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87404156) has the molecular formula C11H5F4NO3S and a molecular weight of 307.22 g/mol. Its IUPAC name is (5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87404156
Molecular FormulaC11H5F4NO3S
Molecular Weight307.22 g/mol
Exact Mass306.99
IUPAC Name(5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(F)cc2OC(F)(F)F)S1
InChIInChI=1S/C11H5F4NO3S/c12-6-2-1-5(7(4-6)19-11(13,14)15)3-8-9(17)16-10(18)20-8/h1-4H,(H,16,17,18)/b8-3+
InChIKeyWCWNCVBRPBMOOG-FPYGCLRLSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87404156) is (5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(F)cc2OC(F)(F)F)S1.
What is the InChIKey of (5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WCWNCVBRPBMOOG-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H5F4NO3S/c12-6-2-1-5(7(4-6)19-11(13,14)15)3-8-9(17)16-10(18)20-8/h1-4H,(H,16,17,18)/b8-3+.
What are the key properties of (5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 307.22 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87404156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).