N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

C22H28N4O2S — CID 136832192

IUPACN-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cc(C)ccc3C)S2)CC(C)(C)C1
InChIInChI=1S/C22H28N4O2S/c1-13-6-7-15(3)17(9-13)23-19(27)10-18-20(28)24-21(29-18)26-25-16-8-14(2)11-22(4,5)12-16/h6-9,18H,10-12H2,1-5H3,(H,23,27)(H,24,26,28)
InChIKeyZOIOXZUYWPLDFP-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.34
Rot. Bonds4

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

N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 136832192) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
PubChem CID136832192
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cc(C)ccc3C)S2)CC(C)(C)C1
InChIInChI=1S/C22H28N4O2S/c1-13-6-7-15(3)17(9-13)23-19(27)10-18-20(28)24-21(29-18)26-25-16-8-14(2)11-22(4,5)12-16/h6-9,18H,10-12H2,1-5H3,(H,23,27)(H,24,26,28)
InChIKeyZOIOXZUYWPLDFP-UHFFFAOYSA-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

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-[(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-(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-(2,5-dimethylphenyl)-2-[(2E)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135641404
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
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-(2,5-dimethylphenyl)-2-[(5R)-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135704953
2-[(5R)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 135691905
2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135521245
N-(2,5-dimethylphenyl)-2-[(5S)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135691431
N-(2,5-dimethylphenyl)-2-[(5R)-4-oxo-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 135691430

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of 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) is N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cc(C)ccc3C)S2)CC(C)(C)C1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is ZOIOXZUYWPLDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-13-6-7-15(3)17(9-13)23-19(27)10-18-20(28)24-21(29-18)26-25-16-8-14(2)11-22(4,5)12-16/h6-9,18H,10-12H2,1-5H3,(H,23,27)(H,24,26,28).
What are the key properties of N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
N-(2,5-dimethylphenyl)-2-[4-oxo-2-[(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-(2,5-dimethylphenyl)-2-[4-oxo-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 136832192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).