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

C22H28N4O2S — CID 135750860

IUPACN-(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
SMILESCC1=C/C(=N/N=C2\NC(=O)[C@H](CC(=O)Nc3c(C)cccc3C)S2)CC(C)(C)C1
InChIInChI=1S/C22H28N4O2S/c1-13-9-16(12-22(4,5)11-13)25-26-21-24-20(28)17(29-21)10-18(27)23-19-14(2)7-6-8-15(19)3/h6-9,17H,10-12H2,1-5H3,(H,23,27)(H,24,26,28)/b25-16-/t17-/m0/s1
InChIKeyWIVCFPGXROUVFS-WZGIJCTISA-N
MW412.56 g/mol
LogP4.34
Rot. Bonds4

About 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

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 (PubChem CID 135750860) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID135750860
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-(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
SMILESCC1=C/C(=N/N=C2\NC(=O)[C@H](CC(=O)Nc3c(C)cccc3C)S2)CC(C)(C)C1
InChIInChI=1S/C22H28N4O2S/c1-13-9-16(12-22(4,5)11-13)25-26-21-24-20(28)17(29-21)10-18(27)23-19-14(2)7-6-8-15(19)3/h6-9,17H,10-12H2,1-5H3,(H,23,27)(H,24,26,28)/b25-16-/t17-/m0/s1
InChIKeyWIVCFPGXROUVFS-WZGIJCTISA-N
XLogP4.34
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.34
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-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135828464
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
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
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-(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
2-[(2E,5R)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135764306
N-(2,6-dimethylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135833997
N-(2,6-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618409
2-[(2E)-2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 135796453
2-[2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 135531774
2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135521245
N-(2,6-dimethylphenyl)-2-[2-[1-(3-fluoro-4-piperidin-1-ylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135533930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C/C(=N/N=C2\NC(=O)[C@H](CC(=O)Nc3c(C)cccc3C)S2)CC(C)(C)C1.
What is the InChIKey of 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?
The InChIKey is WIVCFPGXROUVFS-WZGIJCTISA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-13-9-16(12-22(4,5)11-13)25-26-21-24-20(28)17(29-21)10-18(27)23-19-14(2)7-6-8-15(19)3/h6-9,17H,10-12H2,1-5H3,(H,23,27)(H,24,26,28)/b25-16-/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.56 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135750860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).