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

C20H19ClN4O4S — CID 135500818

IUPAC2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(Cl)c1OC
InChIInChI=1S/C20H19ClN4O4S/c1-28-15-9-12(8-14(21)18(15)29-2)11-22-25-20-24-19(27)16(30-20)10-17(26)23-13-6-4-3-5-7-13/h3-9,11,16H,10H2,1-2H3,(H,23,26)(H,24,25,27)/b22-11+
InChIKeyHSLFMCKIJBNHBN-SSDVNMTOSA-N
MW446.92 g/mol
LogP3.31
Rot. Bonds7

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

2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 135500818) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
PubChem CID135500818
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Name2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(Cl)c1OC
InChIInChI=1S/C20H19ClN4O4S/c1-28-15-9-12(8-14(21)18(15)29-2)11-22-25-20-24-19(27)16(30-20)10-17(26)23-13-6-4-3-5-7-13/h3-9,11,16H,10H2,1-2H3,(H,23,26)(H,24,25,27)/b22-11+
InChIKeyHSLFMCKIJBNHBN-SSDVNMTOSA-N
XLogP3.31
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 53.31
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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Related Compounds

2-[2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135496476
N-(3,4-dichlorophenyl)-2-[(2Z)-4-hydroxy-2-[(E)-(4-hydroxy-3-methoxy-phenyl)methylenehydrazono]-5H-thiazol-5-yl]acetamide
CID 135422601
N-(2-fluorophenyl)-2-{4-hydroxy-2-[(4-hydroxy-3-methoxybenzylidene)hydrazono]-2,5-dihydro-1,3-thiazol-5-yl}acetamide
CID 135426306
2-{(2E)-2-[(2E)-(1,3-benzodioxol-5-ylmethylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}-N-phenylacetamide
CID 135470633
2-{(2E)-2-[(2E)-(3,4-dimethoxybenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}-N-phenylacetamide
CID 135470656
2-((E)-2-((E)-(4-hydroxy-3-methoxybenzylidene)hydrazono)-4-oxothiazolidin-5-yl)-N-(4-methoxyphenyl)acetamide
CID 135585621
N-(3-chloro-4-fluorophenyl)-2-[2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135456980
N-(2-fluorophenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135471874
N-(4-fluorophenyl)-2-[2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135488634
N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135676413
2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135706970
2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135706973

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 135500818) is 2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(Cl)c1OC.
What is the InChIKey of 2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The InChIKey is HSLFMCKIJBNHBN-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-28-15-9-12(8-14(21)18(15)29-2)11-22-25-20-24-19(27)16(30-20)10-17(26)23-13-6-4-3-5-7-13/h3-9,11,16H,10H2,1-2H3,(H,23,26)(H,24,25,27)/b22-11+.
What are the key properties of 2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
2-[(2E)-2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 446.92 g/mol, XLogP of 3.31, 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-chloro-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 135500818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).