2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide

C20H24N4O2S — CID 135828464

IUPAC2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESCC1=C/C(=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)CC(C)(C)C1
InChIInChI=1S/C20H24N4O2S/c1-13-9-15(12-20(2,3)11-13)23-24-19-22-18(26)16(27-19)10-17(25)21-14-7-5-4-6-8-14/h4-9,16H,10-12H2,1-3H3,(H,21,25)(H,22,24,26)/b23-15-/t16-/m0/s1
InChIKeyGWPPJMWKLYZPKC-VBHMAFOESA-N
MW384.51 g/mol
LogP3.73
Rot. Bonds4

About 2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 135828464) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
PubChem CID135828464
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESCC1=C/C(=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)CC(C)(C)C1
InChIInChI=1S/C20H24N4O2S/c1-13-9-15(12-20(2,3)11-13)23-24-19-22-18(26)16(27-19)10-17(25)21-14-7-5-4-6-8-14/h4-9,16H,10-12H2,1-3H3,(H,21,25)(H,22,24,26)/b23-15-/t16-/m0/s1
InChIKeyGWPPJMWKLYZPKC-VBHMAFOESA-N
XLogP3.73
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.73
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

N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135659653
N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135488472
N-(2,6-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135750860
2-[(5S)-4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 137206966
N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 136832192
2-[(2E,5R)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135764306
2-[(2Z,5R)-4-oxo-2-[(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135827817
2-[(2E,5R)-2-(cyclooctylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135589748
2-[2-(ethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135510892
2-[(5R)-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135692217
2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135778739
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 135828464) is 2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide is CC1=C/C(=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)CC(C)(C)C1.
What is the InChIKey of 2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The InChIKey is GWPPJMWKLYZPKC-VBHMAFOESA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-13-9-15(12-20(2,3)11-13)23-24-19-22-18(26)16(27-19)10-17(25)21-14-7-5-4-6-8-14/h4-9,16H,10-12H2,1-3H3,(H,21,25)(H,22,24,26)/b23-15-/t16-/m0/s1.
What are the key properties of 2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide?
2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 384.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 135828464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).