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

C12H7F4NO3S — CID 25185171

IUPAC(5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cccc(OC(F)(F)C(F)F)c2)S1
InChIInChI=1S/C12H7F4NO3S/c13-10(14)12(15,16)20-7-3-1-2-6(4-7)5-8-9(18)17-11(19)21-8/h1-5,10H,(H,17,18,19)/b8-5-
InChIKeyLZYNQCBXFYBAGT-YVMONPNESA-N
MW321.25 g/mol
LogP3.25
Rot. Bonds4

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

(5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25185171) has the molecular formula C12H7F4NO3S and a molecular weight of 321.25 g/mol. Its IUPAC name is (5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID25185171
Molecular FormulaC12H7F4NO3S
Molecular Weight321.25 g/mol
Exact Mass321.01
IUPAC Name(5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cccc(OC(F)(F)C(F)F)c2)S1
InChIInChI=1S/C12H7F4NO3S/c13-10(14)12(15,16)20-7-3-1-2-6(4-7)5-8-9(18)17-11(19)21-8/h1-5,10H,(H,17,18,19)/b8-5-
InChIKeyLZYNQCBXFYBAGT-YVMONPNESA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 25185171) is (5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cccc(OC(F)(F)C(F)F)c2)S1.
What is the InChIKey of (5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LZYNQCBXFYBAGT-YVMONPNESA-N. The full InChI is InChI=1S/C12H7F4NO3S/c13-10(14)12(15,16)20-7-3-1-2-6(4-7)5-8-9(18)17-11(19)21-8/h1-5,10H,(H,17,18,19)/b8-5-.
What are the key properties of (5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 321.25 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25185171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).