(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one

C20H18F3N3O3S — CID 135473229

IUPAC(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(C(F)(F)F)c3)S2)cc1OC
InChIInChI=1S/C20H18F3N3O3S/c1-28-15-7-6-13(9-16(15)29-2)11-24-26-19-25-18(27)17(30-19)10-12-4-3-5-14(8-12)20(21,22)23/h3-9,11,17H,10H2,1-2H3,(H,25,26,27)/b24-11+
InChIKeyCTKXFKYEFIVIMC-BHGWPJFGSA-N
MW437.44 g/mol
LogP3.89
Rot. Bonds6

About (2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one

(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 135473229) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is (2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
PubChem CID135473229
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(C(F)(F)F)c3)S2)cc1OC
InChIInChI=1S/C20H18F3N3O3S/c1-28-15-7-6-13(9-16(15)29-2)11-24-26-19-25-18(27)17(30-19)10-12-4-3-5-14(8-12)20(21,22)23/h3-9,11,17H,10H2,1-2H3,(H,25,26,27)/b24-11+
InChIKeyCTKXFKYEFIVIMC-BHGWPJFGSA-N
XLogP3.89
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one (CID 135473229) is (2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one is COc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(C(F)(F)F)c3)S2)cc1OC.
What is the InChIKey of (2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is CTKXFKYEFIVIMC-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-28-15-7-6-13(9-16(15)29-2)11-24-26-19-25-18(27)17(30-19)10-12-4-3-5-14(8-12)20(21,22)23/h3-9,11,17H,10H2,1-2H3,(H,25,26,27)/b24-11+.
What are the key properties of (2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 437.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135473229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).