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

C21H26N4O3S — CID 135488472

IUPACN-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc(NC(=O)CC2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)NC2=O)cc1
InChIInChI=1S/C21H26N4O3S/c1-13-9-15(12-21(2,3)11-13)24-25-20-23-19(27)17(29-20)10-18(26)22-14-5-7-16(28-4)8-6-14/h5-9,17H,10-12H2,1-4H3,(H,22,26)(H,23,25,27)/b24-15+
InChIKeyBXGILZPVLFMKLX-BUVRLJJBSA-N
MW414.53 g/mol
LogP3.73
Rot. Bonds5

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

N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135488472) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
PubChem CID135488472
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc(NC(=O)CC2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)NC2=O)cc1
InChIInChI=1S/C21H26N4O3S/c1-13-9-15(12-21(2,3)11-13)24-25-20-23-19(27)17(29-20)10-18(26)22-14-5-7-16(28-4)8-6-14/h5-9,17H,10-12H2,1-4H3,(H,22,26)(H,23,25,27)/b24-15+
InChIKeyBXGILZPVLFMKLX-BUVRLJJBSA-N
XLogP3.73
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
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-(2,6-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
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-[(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
2-[(2E)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135666051
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
2-[(2Z)-2-[(E)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 171982494
2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135517925
2-[(5S)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135745346
N-(4-methoxyphenyl)-2-[(5R)-4-oxo-2-(pentan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 137231628

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of 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) is N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is COc1ccc(NC(=O)CC2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)NC2=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is BXGILZPVLFMKLX-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13-9-15(12-21(2,3)11-13)24-25-20-23-19(27)17(29-20)10-18(26)22-14-5-7-16(28-4)8-6-14/h5-9,17H,10-12H2,1-4H3,(H,22,26)(H,23,25,27)/b24-15+.
What are the key properties of N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(2Z)-4-oxo-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135488472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).