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

C27H17F3N2OS — CID 141182002

IUPAC5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2cccc(C(F)(F)F)c2)SC1=C(c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H17F3N2OS/c28-27(29,30)21-11-6-12-22(16-21)31-26-32-25(33)24(34-26)23(18-8-2-1-3-9-18)20-14-13-17-7-4-5-10-19(17)15-20/h1-16H,(H,31,32,33)
InChIKeyATUYEXRYFKFPPQ-UHFFFAOYSA-N
MW474.51 g/mol
LogP7.17
Rot. Bonds3

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

5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 141182002) has the molecular formula C27H17F3N2OS and a molecular weight of 474.51 g/mol. Its IUPAC name is 5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID141182002
Molecular FormulaC27H17F3N2OS
Molecular Weight474.51 g/mol
Exact Mass474.10
IUPAC Name5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2cccc(C(F)(F)F)c2)SC1=C(c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H17F3N2OS/c28-27(29,30)21-11-6-12-22(16-21)31-26-32-25(33)24(34-26)23(18-8-2-1-3-9-18)20-14-13-17-7-4-5-10-19(17)15-20/h1-16H,(H,31,32,33)
InChIKeyATUYEXRYFKFPPQ-UHFFFAOYSA-N
XLogP7.17
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(thiophen-3-ylmethylidene)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135905006
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135563230
(5E)-5-[(5-methylfuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135766124
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135844577
5-[[4-(dimethylamino)phenyl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523281
(5Z)-2-(3-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135770918
2-(3-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135457268
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135466341
(5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137121102
2-(4-chlorophenyl)imino-5-[9H-fluoren-1-yl(phenyl)methylidene]-1,3-thiazolidin-4-one
CID 141435110
4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135766173
2-phenylimino-5-[1-(3-pyrrol-1-ylphenyl)ethylidene]-1,3-thiazolidin-4-one
CID 141166606

Frequently Asked Questions

What is the IUPAC name of 5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 141182002) is 5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cccc(C(F)(F)F)c2)SC1=C(c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of 5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is ATUYEXRYFKFPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N2OS/c28-27(29,30)21-11-6-12-22(16-21)31-26-32-25(33)24(34-26)23(18-8-2-1-3-9-18)20-14-13-17-7-4-5-10-19(17)15-20/h1-16H,(H,31,32,33).
What are the key properties of 5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 474.51 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[naphthalen-2-yl(phenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 141182002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).