methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C13H11N3O3S — CID 135850050

IUPACmethyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1S/C(=N/N=Cc2ccccc2)NC1=O
InChIInChI=1S/C13H11N3O3S/c1-19-11(17)7-10-12(18)15-13(20-10)16-14-8-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,16,18)
InChIKeyZMJOWBVJCSXFIQ-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.30
Rot. Bonds3

About methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135850050) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135850050
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Namemethyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1S/C(=N/N=Cc2ccccc2)NC1=O
InChIInChI=1S/C13H11N3O3S/c1-19-11(17)7-10-12(18)15-13(20-10)16-14-8-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,16,18)
InChIKeyZMJOWBVJCSXFIQ-UHFFFAOYSA-N
XLogP1.30
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924783
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl (2Z)-2-[2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136792498
3-[3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoic acid
CID 172926922
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-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924779
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[[4-(3-methoxypropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925614
methyl (2E)-2-[(2Z)-2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926557
methyl (2E)-2-[(2Z)-2-[(2,6-dibromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924528
methyl (2E)-2-[(2Z)-2-[[4-(2-hydroxyethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926623
methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 135495921

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135850050) is methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)C=C1S/C(=N/N=Cc2ccccc2)NC1=O.
What is the InChIKey of methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is ZMJOWBVJCSXFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-19-11(17)7-10-12(18)15-13(20-10)16-14-8-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,16,18).
What are the key properties of methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 289.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135850050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).