2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C12H7F4N3O3S — CID 168574712

IUPAC2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2ccc3c(c2)OC(F)(F)C(F)(F)O3)N1
InChIInChI=1S/C12H7F4N3O3S/c13-11(14)12(15,16)22-8-3-6(1-2-7(8)21-11)4-17-19-10-18-9(20)5-23-10/h1-4H,5H2,(H,18,19,20)
InChIKeyIKXPANNLSYRPAU-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.20
Rot. Bonds2

About 2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 168574712) has the molecular formula C12H7F4N3O3S and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID168574712
Molecular FormulaC12H7F4N3O3S
Molecular Weight349.27 g/mol
Exact Mass349.01
IUPAC Name2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=NN=Cc2ccc3c(c2)OC(F)(F)C(F)(F)O3)N1
InChIInChI=1S/C12H7F4N3O3S/c13-11(14)12(15,16)22-8-3-6(1-2-7(8)21-11)4-17-19-10-18-9(20)5-23-10/h1-4H,5H2,(H,18,19,20)
InChIKeyIKXPANNLSYRPAU-UHFFFAOYSA-N
XLogP2.20
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.20
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137319883
(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
(2E)-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135444060
2-[(3-bromo-4-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574665
2-[(3-fluoro-4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574428
2-[(E)-(3-bromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 172929831
2-[(3-oxoisoindol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576387
2-[(3,5-dibromophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576393
2-hydroxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzoic acid
CID 168574666
(2Z)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135823200
4-[(Z)-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]benzonitrile
CID 135659492

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 168574712) is 2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CSC(=NN=Cc2ccc3c(c2)OC(F)(F)C(F)(F)O3)N1.
What is the InChIKey of 2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is IKXPANNLSYRPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O3S/c13-11(14)12(15,16)22-8-3-6(1-2-7(8)21-11)4-17-19-10-18-9(20)5-23-10/h1-4H,5H2,(H,18,19,20).
What are the key properties of 2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 349.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168574712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).