2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C11H6BrF4N3O2S — CID 168574384

IUPAC2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2c(Br)ccc(OC(F)(F)F)c2F)N1
InChIInChI=1S/C11H6BrF4N3O2S/c12-6-1-2-7(21-11(14,15)16)9(13)5(6)3-17-19-10-18-8(20)4-22-10/h1-3H,4H2,(H,18,19,20)
InChIKeyVYNKCPRHXUDDSZ-UHFFFAOYSA-N
MW400.15 g/mol
LogP3.04
Rot. Bonds3

About 2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574384) has the molecular formula C11H6BrF4N3O2S and a molecular weight of 400.15 g/mol. Its IUPAC name is 2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574384
Molecular FormulaC11H6BrF4N3O2S
Molecular Weight400.15 g/mol
Exact Mass398.93
IUPAC Name2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2c(Br)ccc(OC(F)(F)F)c2F)N1
InChIInChI=1S/C11H6BrF4N3O2S/c12-6-1-2-7(21-11(14,15)16)9(13)5(6)3-17-19-10-18-8(20)4-22-10/h1-3H,4H2,(H,18,19,20)
InChIKeyVYNKCPRHXUDDSZ-UHFFFAOYSA-N
XLogP3.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.15
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574836
2-[[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574578
2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574577
2-[(3-bromo-2-chloro-6-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574653
2-[[2-bromo-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575869
2-[[2-bromo-6-fluoro-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575066
2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574692
2-[(4-bromo-2,3-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576442
(2E)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135444060
2-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574748
2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137319883
2-[(2-chloro-6-fluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574458

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574384) is 2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CSC(=NN=Cc2c(Br)ccc(OC(F)(F)F)c2F)N1.
What is the InChIKey of 2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is VYNKCPRHXUDDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF4N3O2S/c12-6-1-2-7(21-11(14,15)16)9(13)5(6)3-17-19-10-18-8(20)4-22-10/h1-3H,4H2,(H,18,19,20).
What are the key properties of 2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 400.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).