2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one

C12H11F3N2O2S — CID 155580479

IUPAC2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1ccccc1COCC(F)(F)F
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)7-19-5-8-3-1-2-4-9(8)17-10(18)6-20-11(17)16/h1-4,16H,5-7H2/b16-11-
InChIKeyPLTIHNMXNVKACK-WJDWOHSUSA-N
MW304.29 g/mol
LogP2.78
Rot. Bonds4

About 2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one

2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 155580479) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID155580479
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1ccccc1COCC(F)(F)F
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)7-19-5-8-3-1-2-4-9(8)17-10(18)6-20-11(17)16/h1-4,16H,5-7H2/b16-11-
InChIKeyPLTIHNMXNVKACK-WJDWOHSUSA-N
XLogP2.78
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.78
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 2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one (CID 155580479) is 2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1ccccc1COCC(F)(F)F.
What is the InChIKey of 2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is PLTIHNMXNVKACK-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c13-12(14,15)7-19-5-8-3-1-2-4-9(8)17-10(18)6-20-11(17)16/h1-4,16H,5-7H2/b16-11-.
What are the key properties of 2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one?
2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 304.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-[2-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).