[5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid

C14H11BF3N3O6S — CID 172926792

IUPAC[5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC(F)(F)F)c(B(O)O)c2)NC1=O
InChIInChI=1S/C14H11BF3N3O6S/c1-26-11(22)5-10-12(23)20-13(28-10)21-19-6-7-2-3-9(27-14(16,17)18)8(4-7)15(24)25/h2-6,24-25H,1H3,(H,20,21,23)/b10-5+,19-6?
InChIKeyARKKFOUSDXKWIN-GPTIZCITSA-N
MW417.13 g/mol
LogP-0.13
Rot. Bonds5

About [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid

[5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 172926792) has the molecular formula C14H11BF3N3O6S and a molecular weight of 417.13 g/mol. Its IUPAC name is [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid
PubChem CID172926792
Molecular FormulaC14H11BF3N3O6S
Molecular Weight417.13 g/mol
Exact Mass417.04
IUPAC Name[5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC(F)(F)F)c(B(O)O)c2)NC1=O
InChIInChI=1S/C14H11BF3N3O6S/c1-26-11(22)5-10-12(23)20-13(28-10)21-19-6-7-2-3-9(27-14(16,17)18)8(4-7)15(24)25/h2-6,24-25H,1H3,(H,20,21,23)/b10-5+,19-6?
InChIKeyARKKFOUSDXKWIN-GPTIZCITSA-N
XLogP-0.13
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-[(2Z)-2-[[4-methoxy-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926983
methyl (2E)-2-[(2Z)-4-oxo-2-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172926775
methyl (2E)-2-[(2Z)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924579
methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926236
methyl (2E)-2-[(2Z)-2-[[4-(1,1-difluoroethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927289
methyl (2E)-2-[(2Z)-2-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409
[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172926919
methyl (2E)-2-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925734
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927141
methyl (2E)-2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924369
methyl (2E)-2-[(2Z)-2-[[3-iodo-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926749

Frequently Asked Questions

What is the IUPAC name of [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid (CID 172926792) is [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(OC(F)(F)F)c(B(O)O)c2)NC1=O.
What is the InChIKey of [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is ARKKFOUSDXKWIN-GPTIZCITSA-N. The full InChI is InChI=1S/C14H11BF3N3O6S/c1-26-11(22)5-10-12(23)20-13(28-10)21-19-6-7-2-3-9(27-14(16,17)18)8(4-7)15(24)25/h2-6,24-25H,1H3,(H,20,21,23)/b10-5+,19-6?.
What are the key properties of [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid?
[5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 417.13 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 172926792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).