2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C20H20N4O4S — CID 135470656

IUPAC2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1OC
InChIInChI=1S/C20H20N4O4S/c1-27-15-9-8-13(10-16(15)28-2)12-21-24-20-23-19(26)17(29-20)11-18(25)22-14-6-4-3-5-7-14/h3-10,12,17H,11H2,1-2H3,(H,22,25)(H,23,24,26)/b21-12+
InChIKeyFBOVZDZFQJZSDN-CIAFOILYSA-N
MW412.47 g/mol
LogP2.65
Rot. Bonds7

About 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 135470656) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
PubChem CID135470656
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1OC
InChIInChI=1S/C20H20N4O4S/c1-27-15-9-8-13(10-16(15)28-2)12-21-24-20-23-19(26)17(29-20)11-18(25)22-14-6-4-3-5-7-14/h3-10,12,17H,11H2,1-2H3,(H,22,25)(H,23,24,26)/b21-12+
InChIKeyFBOVZDZFQJZSDN-CIAFOILYSA-N
XLogP2.65
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 135470656) is 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1OC.
What is the InChIKey of 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The InChIKey is FBOVZDZFQJZSDN-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-27-15-9-8-13(10-16(15)28-2)12-21-24-20-23-19(26)17(29-20)11-18(25)22-14-6-4-3-5-7-14/h3-10,12,17H,11H2,1-2H3,(H,22,25)(H,23,24,26)/b21-12+.
What are the key properties of 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 412.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 135470656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).