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

C21H19F3N4O4S — CID 135706973

IUPAC2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1OC
InChIInChI=1S/C21H19F3N4O4S/c1-31-15-7-6-12(8-16(15)32-2)11-25-28-20-27-19(30)17(33-20)10-18(29)26-14-5-3-4-13(9-14)21(22,23)24/h3-9,11,17H,10H2,1-2H3,(H,26,29)(H,27,28,30)/b25-11+
InChIKeyHONTYXWOBBLVES-OPEKNORGSA-N
MW480.47 g/mol
LogP3.67
Rot. Bonds7

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

2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135706973) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135706973
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1OC
InChIInChI=1S/C21H19F3N4O4S/c1-31-15-7-6-12(8-16(15)32-2)11-25-28-20-27-19(30)17(33-20)10-18(29)26-14-5-3-4-13(9-14)21(22,23)24/h3-9,11,17H,10H2,1-2H3,(H,26,29)(H,27,28,30)/b25-11+
InChIKeyHONTYXWOBBLVES-OPEKNORGSA-N
XLogP3.67
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.67
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-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 135706973) is 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1OC.
What is the InChIKey of 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HONTYXWOBBLVES-OPEKNORGSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-31-15-7-6-12(8-16(15)32-2)11-25-28-20-27-19(30)17(33-20)10-18(29)26-14-5-3-4-13(9-14)21(22,23)24/h3-9,11,17H,10H2,1-2H3,(H,26,29)(H,27,28,30)/b25-11+.
What are the key properties of 2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 480.47 g/mol, XLogP of 3.67, 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135706973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).