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

C17H9ClF4N2OS — CID 135416511

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC1=Cc1ccc(F)cc1
InChIInChI=1S/C17H9ClF4N2OS/c18-13-6-5-11(8-12(13)17(20,21)22)23-16-24-15(25)14(26-16)7-9-1-3-10(19)4-2-9/h1-8H,(H,23,24,25)
InChIKeyYGCUFMMYQGZYSR-UHFFFAOYSA-N
MW400.78 g/mol
LogP5.39
Rot. Bonds2

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

2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135416511) has the molecular formula C17H9ClF4N2OS and a molecular weight of 400.78 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135416511
Molecular FormulaC17H9ClF4N2OS
Molecular Weight400.78 g/mol
Exact Mass400.01
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC1=Cc1ccc(F)cc1
InChIInChI=1S/C17H9ClF4N2OS/c18-13-6-5-11(8-12(13)17(20,21)22)23-16-24-15(25)14(26-16)7-9-1-3-10(19)4-2-9/h1-8H,(H,23,24,25)
InChIKeyYGCUFMMYQGZYSR-UHFFFAOYSA-N
XLogP5.39
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.78
LogP ≤ 55.39
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

5-[(4-bromophenyl)methylidene]-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523221
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135486553
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523178
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135536197
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 135523358
(5E)-5-[(4-chlorophenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136782340
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487149
(5Z)-5-[(4-fluorophenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135602947
5-[(4-tert-butylphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135444255
(5E)-5-[(4-tert-butylphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135618933
2-[4-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
CID 135941722
2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941560

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135416511) is 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)SC1=Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YGCUFMMYQGZYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4N2OS/c18-13-6-5-11(8-12(13)17(20,21)22)23-16-24-15(25)14(26-16)7-9-1-3-10(19)4-2-9/h1-8H,(H,23,24,25).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 400.78 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135416511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).