methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

C15H9F4N3O5S — CID 172927145

IUPACmethyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc3c2OC(F)(F)C(F)(F)O3)NC1=O
InChIInChI=1S/C15H9F4N3O5S/c1-25-10(23)5-9-12(24)21-13(28-9)22-20-6-7-3-2-4-8-11(7)27-15(18,19)14(16,17)26-8/h2-6H,1H3,(H,21,22,24)/b9-5+,20-6?
InChIKeyXEQPJXOEBGUKFU-FJWPIAKTSA-N
MW419.31 g/mol
LogP2.25
Rot. Bonds3

About methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172927145) has the molecular formula C15H9F4N3O5S and a molecular weight of 419.31 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172927145
Molecular FormulaC15H9F4N3O5S
Molecular Weight419.31 g/mol
Exact Mass419.02
IUPAC Namemethyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc3c2OC(F)(F)C(F)(F)O3)NC1=O
InChIInChI=1S/C15H9F4N3O5S/c1-25-10(23)5-9-12(24)21-13(28-9)22-20-6-7-3-2-4-8-11(7)27-15(18,19)14(16,17)26-8/h2-6H,1H3,(H,21,22,24)/b9-5+,20-6?
InChIKeyXEQPJXOEBGUKFU-FJWPIAKTSA-N
XLogP2.25
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[(2-bromo-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924548
2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid
CID 172927218
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-(1-benzofuran-4-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926266
methyl (2E)-2-[(2Z)-2-[[2-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926603
methyl (2Z)-2-[2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136792498
methyl (2E)-2-[(2Z)-4-oxo-2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172924532
methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate
CID 172927227
methyl (2E)-2-[(2Z)-2-[[2-[(dipropylamino)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925017
methyl (2E)-2-[(2Z)-2-[[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924783

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (CID 172927145) is methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2cccc3c2OC(F)(F)C(F)(F)O3)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is XEQPJXOEBGUKFU-FJWPIAKTSA-N. The full InChI is InChI=1S/C15H9F4N3O5S/c1-25-10(23)5-9-12(24)21-13(28-9)22-20-6-7-3-2-4-8-11(7)27-15(18,19)14(16,17)26-8/h2-6H,1H3,(H,21,22,24)/b9-5+,20-6?.
What are the key properties of methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 419.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-4-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172927145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).