(2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C22H23N3O3S — CID 135712195

IUPAC(2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2ccc(OCC)cc2)S1
InChIInChI=1S/C22H23N3O3S/c1-3-13-28-19-8-6-5-7-17(19)15-23-25-22-24-21(26)20(29-22)14-16-9-11-18(12-10-16)27-4-2/h3,5-12,15,20H,1,4,13-14H2,2H3,(H,24,25,26)/b23-15+
InChIKeyXOPCRUVMMORFET-HZHRSRAPSA-N
MW409.51 g/mol
LogP3.81
Rot. Bonds9

About (2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135712195) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135712195
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2ccc(OCC)cc2)S1
InChIInChI=1S/C22H23N3O3S/c1-3-13-28-19-8-6-5-7-17(19)15-23-25-22-24-21(26)20(29-22)14-16-9-11-18(12-10-16)27-4-2/h3,5-12,15,20H,1,4,13-14H2,2H3,(H,24,25,26)/b23-15+
InChIKeyXOPCRUVMMORFET-HZHRSRAPSA-N
XLogP3.81
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E,5R)-5-[(4-ethoxyphenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726136
(2Z)-2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-ethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135681471
(2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711927
(2E)-5-[(2-chlorophenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135712062
2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135453626
(2E)-5-[(2,5-dichlorophenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711986
(2E)-2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135723493
(2E)-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135643804
(2Z,5R)-2-[(2-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135951942
(2Z)-5-[(4-bromophenyl)methyl]-2-[(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135930660
(2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136704964
(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135712101

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135712195) is (2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is C=CCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2ccc(OCC)cc2)S1.
What is the InChIKey of (2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is XOPCRUVMMORFET-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-13-28-19-8-6-5-7-17(19)15-23-25-22-24-21(26)20(29-22)14-16-9-11-18(12-10-16)27-4-2/h3,5-12,15,20H,1,4,13-14H2,2H3,(H,24,25,26)/b23-15+.
What are the key properties of (2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 409.51 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135712195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).