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

C17H13BrFN3O2S — CID 168574088

IUPAC2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2cccc(OCc3ccc(Br)cc3F)c2)N1
InChIInChI=1S/C17H13BrFN3O2S/c18-13-5-4-12(15(19)7-13)9-24-14-3-1-2-11(6-14)8-20-22-17-21-16(23)10-25-17/h1-8H,9-10H2,(H,21,22,23)
InChIKeyDBQBZTKPIVSFJM-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.72
Rot. Bonds5

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

2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574088) has the molecular formula C17H13BrFN3O2S and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574088
Molecular FormulaC17H13BrFN3O2S
Molecular Weight422.28 g/mol
Exact Mass420.99
IUPAC Name2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2cccc(OCc3ccc(Br)cc3F)c2)N1
InChIInChI=1S/C17H13BrFN3O2S/c18-13-5-4-12(15(19)7-13)9-24-14-3-1-2-11(6-14)8-20-22-17-21-16(23)10-25-17/h1-8H,9-10H2,(H,21,22,23)
InChIKeyDBQBZTKPIVSFJM-UHFFFAOYSA-N
XLogP3.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.72
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-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574088) is 2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CSC(=NN=Cc2cccc(OCc3ccc(Br)cc3F)c2)N1.
What is the InChIKey of 2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is DBQBZTKPIVSFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S/c18-13-5-4-12(15(19)7-13)9-24-14-3-1-2-11(6-14)8-20-22-17-21-16(23)10-25-17/h1-8H,9-10H2,(H,21,22,23).
What are the key properties of 2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 422.28 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).