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

C12H9BrF3N3O2S — CID 168574577

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

2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574577) has the molecular formula C12H9BrF3N3O2S and a molecular weight of 396.19 g/mol. Its IUPAC name is 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 168574577
• Molecular Formula: C12H9BrF3N3O2S
• Molecular Weight: 396.19 g/mol
• Exact Mass: 394.96
• IUPAC Name: 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: COc1c(Br)ccc(C(F)(F)F)c1C=NN=C1NC(=O)CS1
• InChI: InChI=1S/C12H9BrF3N3O2S/c1-21-10-6(4-17-19-11-18-9(20)5-22-11)7(12(14,15)16)2-3-8(10)13/h2-4H,5H2,1H3,(H,18,19,20)
• InChIKey: FVDSBBXSSOQBSZ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.19
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574577) is 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1c(Br)ccc(C(F)(F)F)c1C=NN=C1NC(=O)CS1.

What is the InChIKey of 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is FVDSBBXSSOQBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O2S/c1-21-10-6(4-17-19-11-18-9(20)5-22-11)7(12(14,15)16)2-3-8(10)13/h2-4H,5H2,1H3,(H,18,19,20).

What are the key properties of 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 396.19 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).