3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one

C12H11F3N2O2S — CID 155581606

IUPAC3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(OCC)ccc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O2S/c1-2-19-7-3-4-8(12(13,14)15)9(5-7)17-10(18)6-20-11(17)16/h3-5,16H,2,6H2,1H3/b16-11-
InChIKeyBWGDEFQWMAWVFI-WJDWOHSUSA-N
MW304.29 g/mol
LogP3.12
Rot. Bonds3

About 3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one

3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155581606) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155581606
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(OCC)ccc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O2S/c1-2-19-7-3-4-8(12(13,14)15)9(5-7)17-10(18)6-20-11(17)16/h3-5,16H,2,6H2,1H3/b16-11-
InChIKeyBWGDEFQWMAWVFI-WJDWOHSUSA-N
XLogP3.12
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one (CID 155581606) is 3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(OCC)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is BWGDEFQWMAWVFI-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c1-2-19-7-3-4-8(12(13,14)15)9(5-7)17-10(18)6-20-11(17)16/h3-5,16H,2,6H2,1H3/b16-11-.
What are the key properties of 3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 304.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-2-(trifluoromethyl)phenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155581606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).