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

C18H15F3N2O2S — CID 155580748

IUPAC2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C(F)(F)F)ccc1COCc1ccccc1
InChIInChI=1S/C18H15F3N2O2S/c19-18(20,21)14-7-6-13(10-25-9-12-4-2-1-3-5-12)15(8-14)23-16(24)11-26-17(23)22/h1-8,22H,9-11H2/b22-17-
InChIKeyFXLGPXFJEQWHIW-XLNRJJMWSA-N
MW380.39 g/mol
LogP4.44
Rot. Bonds5

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

2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 155580748) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID155580748
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C(F)(F)F)ccc1COCc1ccccc1
InChIInChI=1S/C18H15F3N2O2S/c19-18(20,21)14-7-6-13(10-25-9-12-4-2-1-3-5-12)15(8-14)23-16(24)11-26-17(23)22/h1-8,22H,9-11H2/b22-17-
InChIKeyFXLGPXFJEQWHIW-XLNRJJMWSA-N
XLogP4.44
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.44
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-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 155580748) is 2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C(F)(F)F)ccc1COCc1ccccc1.
What is the InChIKey of 2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is FXLGPXFJEQWHIW-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c19-18(20,21)14-7-6-13(10-25-9-12-4-2-1-3-5-12)15(8-14)23-16(24)11-26-17(23)22/h1-8,22H,9-11H2/b22-17-.
What are the key properties of 2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 380.39 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-[2-(phenylmethoxymethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).