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

C21H18N4O5S — CID 172926872

IUPACmethyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccccc2Oc2ccc(NC(C)=O)cc2)NC1=O
InChIInChI=1S/C21H18N4O5S/c1-13(26)23-15-7-9-16(10-8-15)30-17-6-4-3-5-14(17)12-22-25-21-24-20(28)18(31-21)11-19(27)29-2/h3-12H,1-2H3,(H,23,26)(H,24,25,28)/b18-11+,22-12?
InChIKeySRGGWINCWUOBGP-HJPMUZLHSA-N
MW438.47 g/mol
LogP3.05
Rot. Bonds6

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

methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926872) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926872
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccccc2Oc2ccc(NC(C)=O)cc2)NC1=O
InChIInChI=1S/C21H18N4O5S/c1-13(26)23-15-7-9-16(10-8-15)30-17-6-4-3-5-14(17)12-22-25-21-24-20(28)18(31-21)11-19(27)29-2/h3-12H,1-2H3,(H,23,26)(H,24,25,28)/b18-11+,22-12?
InChIKeySRGGWINCWUOBGP-HJPMUZLHSA-N
XLogP3.05
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
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'}

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Related Compounds

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methyl (2E)-2-[(2Z)-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
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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
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methyl (2E)-2-[(2Z)-2-[(2-bromo-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
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methyl (2E)-2-[(2Z)-4-oxo-2-[(2,3,4-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926872) is methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccccc2Oc2ccc(NC(C)=O)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is SRGGWINCWUOBGP-HJPMUZLHSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-13(26)23-15-7-9-16(10-8-15)30-17-6-4-3-5-14(17)12-22-25-21-24-20(28)18(31-21)11-19(27)29-2/h3-12H,1-2H3,(H,23,26)(H,24,25,28)/b18-11+,22-12?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 438.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[2-(4-acetamidophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).