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

C17H11F3N2O3S — CID 135486728

IUPAC5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2C(F)(F)F)SC1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)10-3-1-2-4-11(10)21-16-22-15(25)14(26-16)8-9-5-6-12(23)13(24)7-9/h1-8,23-24H,(H,21,22,25)
InChIKeyRLUWINUIBBZDKO-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.01
Rot. Bonds2

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

5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 135486728) has the molecular formula C17H11F3N2O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID135486728
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Name5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2C(F)(F)F)SC1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)10-3-1-2-4-11(10)21-16-22-15(25)14(26-16)8-9-5-6-12(23)13(24)7-9/h1-8,23-24H,(H,21,22,25)
InChIKeyRLUWINUIBBZDKO-UHFFFAOYSA-N
XLogP4.01
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135539318
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135447077
5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523433
5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135486713
(5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135745011
(5E)-5-[(2-fluorophenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 136772715
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one
CID 135832967
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135745028
(5E)-2-(2-chlorophenyl)imino-5-[(3-fluoro-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135745031
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135766073
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135497528

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 135486728) is 5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2C(F)(F)F)SC1=Cc1ccc(O)c(O)c1.
What is the InChIKey of 5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is RLUWINUIBBZDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3S/c18-17(19,20)10-3-1-2-4-11(10)21-16-22-15(25)14(26-16)8-9-5-6-12(23)13(24)7-9/h1-8,23-24H,(H,21,22,25).
What are the key properties of 5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 380.35 g/mol, XLogP of 4.01, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).