2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C12H6BrF6N3O2S — CID 168574647

IUPAC2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2cc(Br)c(OC(F)(F)F)c(C(F)(F)F)c2)N1
InChIInChI=1S/C12H6BrF6N3O2S/c13-7-2-5(3-20-22-10-21-8(23)4-25-10)1-6(11(14,15)16)9(7)24-12(17,18)19/h1-3H,4H2,(H,21,22,23)
InChIKeyCIUTUHQRNMMKOW-UHFFFAOYSA-N
MW450.16 g/mol
LogP3.92
Rot. Bonds3

About 2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574647) has the molecular formula C12H6BrF6N3O2S and a molecular weight of 450.16 g/mol. Its IUPAC name is 2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574647
Molecular FormulaC12H6BrF6N3O2S
Molecular Weight450.16 g/mol
Exact Mass448.93
IUPAC Name2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2cc(Br)c(OC(F)(F)F)c(C(F)(F)F)c2)N1
InChIInChI=1S/C12H6BrF6N3O2S/c13-7-2-5(3-20-22-10-21-8(23)4-25-10)1-6(11(14,15)16)9(7)24-12(17,18)19/h1-3H,4H2,(H,21,22,23)
InChIKeyCIUTUHQRNMMKOW-UHFFFAOYSA-N
XLogP3.92
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.16
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574647) is 2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CSC(=NN=Cc2cc(Br)c(OC(F)(F)F)c(C(F)(F)F)c2)N1.
What is the InChIKey of 2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is CIUTUHQRNMMKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF6N3O2S/c13-7-2-5(3-20-22-10-21-8(23)4-25-10)1-6(11(14,15)16)9(7)24-12(17,18)19/h1-3H,4H2,(H,21,22,23).
What are the key properties of 2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 450.16 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).