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

C21H21N3O2S — CID 135711927

IUPAC(2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2ccccc2C)S1
InChIInChI=1S/C21H21N3O2S/c1-3-12-26-18-11-7-6-10-17(18)14-22-24-21-23-20(25)19(27-21)13-16-9-5-4-8-15(16)2/h3-11,14,19H,1,12-13H2,2H3,(H,23,24,25)/b22-14+
InChIKeyJTJXZZHCCBLGQI-HYARGMPZSA-N
MW379.49 g/mol
LogP3.72
Rot. Bonds7

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

(2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135711927) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135711927
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC=CCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2ccccc2C)S1
InChIInChI=1S/C21H21N3O2S/c1-3-12-26-18-11-7-6-10-17(18)14-22-24-21-23-20(25)19(27-21)13-16-9-5-4-8-15(16)2/h3-11,14,19H,1,12-13H2,2H3,(H,23,24,25)/b22-14+
InChIKeyJTJXZZHCCBLGQI-HYARGMPZSA-N
XLogP3.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-[(2-chlorophenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135712062
(2E,5R)-5-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135856621
(2E)-5-[(2,5-dichlorophenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711986
(2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135712195
(2E,5S)-5-[(2-methylphenyl)methyl]-2-[(Z)-naphthalen-1-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135780022
(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135851686
(2E,5S)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135856692
(2E,5R)-5-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135602930
(2E)-2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135723493
2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135453626
2-[(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135513498
(2E,5S)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135577550

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135711927) is (2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is C=CCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2ccccc2C)S1.
What is the InChIKey of (2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is JTJXZZHCCBLGQI-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-3-12-26-18-11-7-6-10-17(18)14-22-24-21-23-20(25)19(27-21)13-16-9-5-4-8-15(16)2/h3-11,14,19H,1,12-13H2,2H3,(H,23,24,25)/b22-14+.
What are the key properties of (2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 379.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[(2-methylphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135711927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).