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

C20H19FN4O4S — CID 135706970

IUPAC2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)cc1OC
InChIInChI=1S/C20H19FN4O4S/c1-28-15-8-3-12(9-16(15)29-2)11-22-25-20-24-19(27)17(30-20)10-18(26)23-14-6-4-13(21)5-7-14/h3-9,11,17H,10H2,1-2H3,(H,23,26)(H,24,25,27)/b22-11+
InChIKeyMETZPDHGDXYTPG-SSDVNMTOSA-N
MW430.46 g/mol
LogP2.79
Rot. Bonds7

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

2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 135706970) has the molecular formula C20H19FN4O4S and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
PubChem CID135706970
Molecular FormulaC20H19FN4O4S
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)cc1OC
InChIInChI=1S/C20H19FN4O4S/c1-28-15-8-3-12(9-16(15)29-2)11-22-25-20-24-19(27)17(30-20)10-18(26)23-14-6-4-13(21)5-7-14/h3-9,11,17H,10H2,1-2H3,(H,23,26)(H,24,25,27)/b22-11+
InChIKeyMETZPDHGDXYTPG-SSDVNMTOSA-N
XLogP2.79
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.79
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-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (CID 135706970) is 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)cc1OC.
What is the InChIKey of 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is METZPDHGDXYTPG-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19FN4O4S/c1-28-15-8-3-12(9-16(15)29-2)11-22-25-20-24-19(27)17(30-20)10-18(26)23-14-6-4-13(21)5-7-14/h3-9,11,17H,10H2,1-2H3,(H,23,26)(H,24,25,27)/b22-11+.
What are the key properties of 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 430.46 g/mol, XLogP of 2.79, 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 135706970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).