methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C21H19N3O5S2 — CID 172927247

IUPACmethyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccccc2Sc2cc(OC)ccc2OC)NC1=O
InChIInChI=1S/C21H19N3O5S2/c1-27-14-8-9-15(28-2)17(10-14)30-16-7-5-4-6-13(16)12-22-24-21-23-20(26)18(31-21)11-19(25)29-3/h4-12H,1-3H3,(H,23,24,26)/b18-11+,22-12?
InChIKeyJXYKBWGKHANHEL-HJPMUZLHSA-N
MW457.53 g/mol
LogP3.46
Rot. Bonds7

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

methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172927247) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172927247
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccccc2Sc2cc(OC)ccc2OC)NC1=O
InChIInChI=1S/C21H19N3O5S2/c1-27-14-8-9-15(28-2)17(10-14)30-16-7-5-4-6-13(16)12-22-24-21-23-20(26)18(31-21)11-19(25)29-3/h4-12H,1-3H3,(H,23,24,26)/b18-11+,22-12?
InChIKeyJXYKBWGKHANHEL-HJPMUZLHSA-N
XLogP3.46
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924395
methyl (2E)-2-[(2Z)-4-oxo-2-[(2,3,4-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172924363
[4-methoxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172924586
methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926872
methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924823
methyl (2E)-2-[(2Z)-2-[(3-chloro-2-hydroxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926268
methyl (2E)-2-[(2Z)-2-[[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926992
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925839
methyl (2E)-2-[(2Z)-2-[[4-(difluoromethoxy)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924708
methyl (2E)-2-[(2Z)-2-[[2-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926603

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172927247) is methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccccc2Sc2cc(OC)ccc2OC)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is JXYKBWGKHANHEL-HJPMUZLHSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-27-14-8-9-15(28-2)17(10-14)30-16-7-5-4-6-13(16)12-22-24-21-23-20(26)18(31-21)11-19(25)29-3/h4-12H,1-3H3,(H,23,24,26)/b18-11+,22-12?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 457.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172927247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).