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

C20H23ClN4O2S — CID 135659653

IUPACN-(4-chlorophenyl)-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)Nc3ccc(Cl)cc3)S2)CC(C)(C)C1
InChIInChI=1S/C20H23ClN4O2S/c1-12-8-15(11-20(2,3)10-12)24-25-19-23-18(27)16(28-19)9-17(26)22-14-6-4-13(21)5-7-14/h4-8,16H,9-11H2,1-3H3,(H,22,26)(H,23,25,27)/b24-15-/t16-/m0/s1
InChIKeyHRIRRDHFDLEFOH-PHQOBFFQSA-N
MW418.95 g/mol
LogP4.38
Rot. Bonds4

About 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

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 (PubChem CID 135659653) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
PubChem CID135659653
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameN-(4-chlorophenyl)-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)Nc3ccc(Cl)cc3)S2)CC(C)(C)C1
InChIInChI=1S/C20H23ClN4O2S/c1-12-8-15(11-20(2,3)10-12)24-25-19-23-18(27)16(28-19)9-17(26)22-14-6-4-13(21)5-7-14/h4-8,16H,9-11H2,1-3H3,(H,22,26)(H,23,25,27)/b24-15-/t16-/m0/s1
InChIKeyHRIRRDHFDLEFOH-PHQOBFFQSA-N
XLogP4.38
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.38
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-(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
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
N-(4-chlorophenyl)-2-[(2E,5S)-4-oxo-2-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 136910586
N-(4-chlorophenyl)-2-[2-(1-cyclohexylethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135408871
N-(3-chloro-4-methylphenyl)-2-[(2E,5R)-2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135828423
N-(4-chlorophenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135462150
2-[(2E)-2-(cyclopentylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 135555691
2-[(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135659010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C/C(=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)CC(C)(C)C1.
What is the InChIKey of 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?
The InChIKey is HRIRRDHFDLEFOH-PHQOBFFQSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-12-8-15(11-20(2,3)10-12)24-25-19-23-18(27)16(28-19)9-17(26)22-14-6-4-13(21)5-7-14/h4-8,16H,9-11H2,1-3H3,(H,22,26)(H,23,25,27)/b24-15-/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.95 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135659653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).