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

C12H8F3NO3S — CID 87403926

IUPAC5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OC(F)(F)CF)cc2)S1
InChIInChI=1S/C12H8F3NO3S/c13-6-12(14,15)19-8-3-1-7(2-4-8)5-9-10(17)16-11(18)20-9/h1-5H,6H2,(H,16,17,18)
InChIKeyIWDNDSOCFZPXGM-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.95
Rot. Bonds4

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

5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87403926) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87403926
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OC(F)(F)CF)cc2)S1
InChIInChI=1S/C12H8F3NO3S/c13-6-12(14,15)19-8-3-1-7(2-4-8)5-9-10(17)16-11(18)20-9/h1-5H,6H2,(H,16,17,18)
InChIKeyIWDNDSOCFZPXGM-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.95
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 5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87403926) is 5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(OC(F)(F)CF)cc2)S1.
What is the InChIKey of 5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IWDNDSOCFZPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-6-12(14,15)19-8-3-1-7(2-4-8)5-9-10(17)16-11(18)20-9/h1-5H,6H2,(H,16,17,18).
What are the key properties of 5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 303.26 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,1,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87403926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).