2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C17H22N4O2S — CID 135778739

IUPAC2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESC/C(=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1)C(C)(C)C
InChIInChI=1S/C17H22N4O2S/c1-11(17(2,3)4)20-21-16-19-15(23)13(24-16)10-14(22)18-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3,(H,18,22)(H,19,21,23)/b20-11-/t13-/m1/s1
InChIKeyLXMOPGBNGDKIEM-RBFBNPFJSA-N
MW346.46 g/mol
LogP3.02
Rot. Bonds4

About 2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 135778739) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
PubChem CID135778739
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESC/C(=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1)C(C)(C)C
InChIInChI=1S/C17H22N4O2S/c1-11(17(2,3)4)20-21-16-19-15(23)13(24-16)10-14(22)18-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3,(H,18,22)(H,19,21,23)/b20-11-/t13-/m1/s1
InChIKeyLXMOPGBNGDKIEM-RBFBNPFJSA-N
XLogP3.02
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 137231587
2-[(2Z)-2-[(E)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 171982494
2-[2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 135400709
2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 137231455
2-[2-(ethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135510892
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
2-[(5R)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135692217
N-(3-acetylphenyl)-2-[(2Z)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135426361
2-[(2E,5R)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136806563
2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135665542
N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136671598
4-[[2-[(2E,5S)-2-[(Z)-1-(3-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 135933076

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 135778739) is 2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1)C(C)(C)C.
What is the InChIKey of 2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The InChIKey is LXMOPGBNGDKIEM-RBFBNPFJSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(17(2,3)4)20-21-16-19-15(23)13(24-16)10-14(22)18-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3,(H,18,22)(H,19,21,23)/b20-11-/t13-/m1/s1.
What are the key properties of 2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 346.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 135778739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).