3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one

C14H15F3N2O2S — CID 155580629

IUPAC3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)c(C)cc1COCC(F)(F)F
InChIInChI=1S/C14H15F3N2O2S/c1-8-3-10(5-21-7-14(15,16)17)11(4-9(8)2)19-12(20)6-22-13(19)18/h3-4,18H,5-7H2,1-2H3/b18-13-
InChIKeyOVWOJEVOCGQERL-AQTBWJFISA-N
MW332.35 g/mol
LogP3.40
Rot. Bonds4

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

3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580629) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580629
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)c(C)cc1COCC(F)(F)F
InChIInChI=1S/C14H15F3N2O2S/c1-8-3-10(5-21-7-14(15,16)17)11(4-9(8)2)19-12(20)6-22-13(19)18/h3-4,18H,5-7H2,1-2H3/b18-13-
InChIKeyOVWOJEVOCGQERL-AQTBWJFISA-N
XLogP3.40
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.40
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-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580629) is 3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)c(C)cc1COCC(F)(F)F.
What is the InChIKey of 3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is OVWOJEVOCGQERL-AQTBWJFISA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c1-8-3-10(5-21-7-14(15,16)17)11(4-9(8)2)19-12(20)6-22-13(19)18/h3-4,18H,5-7H2,1-2H3/b18-13-.
What are the key properties of 3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 332.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).