2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C13H10BrN5OS — CID 168575912

IUPAC2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2ccc(-n3cccn3)c(Br)c2)N1
InChIInChI=1S/C13H10BrN5OS/c14-10-6-9(2-3-11(10)19-5-1-4-16-19)7-15-18-13-17-12(20)8-21-13/h1-7H,8H2,(H,17,18,20)
InChIKeyNNVWARAOEGPKRE-UHFFFAOYSA-N
MW364.23 g/mol
LogP2.19
Rot. Bonds3

About 2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168575912) has the molecular formula C13H10BrN5OS and a molecular weight of 364.23 g/mol. Its IUPAC name is 2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168575912
Molecular FormulaC13H10BrN5OS
Molecular Weight364.23 g/mol
Exact Mass362.98
IUPAC Name2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2ccc(-n3cccn3)c(Br)c2)N1
InChIInChI=1S/C13H10BrN5OS/c14-10-6-9(2-3-11(10)19-5-1-4-16-19)7-15-18-13-17-12(20)8-21-13/h1-7H,8H2,(H,17,18,20)
InChIKeyNNVWARAOEGPKRE-UHFFFAOYSA-N
XLogP2.19
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-bromo-4-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574665
2-[(E)-(3-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172929831
(2E)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135444060
2-[(8-bromonaphthalen-2-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575180
2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137319883
(2Z)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135529664
2-[(3-oxoisoindol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576387
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
(2Z)-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135734362
2-[(3-fluoro-4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574428
2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574712
2-hydroxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoic acid
CID 168574666

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168575912) is 2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CSC(=NN=Cc2ccc(-n3cccn3)c(Br)c2)N1.
What is the InChIKey of 2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is NNVWARAOEGPKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5OS/c14-10-6-9(2-3-11(10)19-5-1-4-16-19)7-15-18-13-17-12(20)8-21-13/h1-7H,8H2,(H,17,18,20).
What are the key properties of 2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 364.23 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168575912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).