2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C11H9BrFN3O2S — CID 168574626

IUPAC2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1c(C=NN=C2NC(=O)CS2)ccc(F)c1Br
InChIInChI=1S/C11H9BrFN3O2S/c1-18-10-6(2-3-7(13)9(10)12)4-14-16-11-15-8(17)5-19-11/h2-4H,5H2,1H3,(H,15,16,17)
InChIKeyTVELMMJWVWDLHL-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.15
Rot. Bonds3

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

2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574626) has the molecular formula C11H9BrFN3O2S and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574626
Molecular FormulaC11H9BrFN3O2S
Molecular Weight346.18 g/mol
Exact Mass344.96
IUPAC Name2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1c(C=NN=C2NC(=O)CS2)ccc(F)c1Br
InChIInChI=1S/C11H9BrFN3O2S/c1-18-10-6(2-3-7(13)9(10)12)4-14-16-11-15-8(17)5-19-11/h2-4H,5H2,1H3,(H,15,16,17)
InChIKeyTVELMMJWVWDLHL-UHFFFAOYSA-N
XLogP2.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.15
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-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574692
2-[(5-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576126
(2E)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135890207
2-[[3-bromo-2-methoxy-6-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574577
2-[(2-chloro-6-fluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574458
2-[(4-ethyl-2-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574383
2-[(4-bromo-2,3-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576442
(2Z)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135823200
2-[(2,3-difluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576171
[2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid
CID 168574463
2-[[4-chloro-2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575426
(2Z)-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135615495

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574626) is 2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1c(C=NN=C2NC(=O)CS2)ccc(F)c1Br.
What is the InChIKey of 2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is TVELMMJWVWDLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2S/c1-18-10-6(2-3-7(13)9(10)12)4-14-16-11-15-8(17)5-19-11/h2-4H,5H2,1H3,(H,15,16,17).
What are the key properties of 2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 346.18 g/mol, XLogP of 2.15, 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-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).