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

C20H25N3O4S — CID 172924922

IUPACmethyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCCCOCc1ccccc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1
InChIInChI=1S/C20H25N3O4S/c1-3-4-5-8-11-27-14-16-10-7-6-9-15(16)13-21-23-20-22-19(25)17(28-20)12-18(24)26-2/h6-7,9-10,12-13H,3-5,8,11,14H2,1-2H3,(H,22,23,25)/b17-12+,21-13?
InChIKeyHSRVYGATQBSDEG-ZVQFLBJESA-N
MW403.50 g/mol
LogP3.39
Rot. Bonds10

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

methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172924922) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172924922
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCCCCCOCc1ccccc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1
InChIInChI=1S/C20H25N3O4S/c1-3-4-5-8-11-27-14-16-10-7-6-9-15(16)13-21-23-20-22-19(25)17(28-20)12-18(24)26-2/h6-7,9-10,12-13H,3-5,8,11,14H2,1-2H3,(H,22,23,25)/b17-12+,21-13?
InChIKeyHSRVYGATQBSDEG-ZVQFLBJESA-N
XLogP3.39
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[4-fluoro-2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925095
methyl (2E)-2-[(2Z)-2-[[2-[(dibutylamino)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925029
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-[(5-fluoro-2-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924836
methyl (2E)-2-[(2Z)-2-[(5-chloro-2-pentoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926080
methyl (2E)-2-[(2Z)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925681
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-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924795
methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924964
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[[2-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926603
methyl (2E)-2-[(2Z)-2-[[2-(cyclopropylmethoxymethyl)-4-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925119

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172924922) is methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCCCCCOCc1ccccc1C=N/N=C1/NC(=O)/C(=C\C(=O)OC)S1.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is HSRVYGATQBSDEG-ZVQFLBJESA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-4-5-8-11-27-14-16-10-7-6-9-15(16)13-21-23-20-22-19(25)17(28-20)12-18(24)26-2/h6-7,9-10,12-13H,3-5,8,11,14H2,1-2H3,(H,22,23,25)/b17-12+,21-13?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 403.50 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[2-(hexoxymethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172924922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).