N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C20H25ClN4O2S — CID 135572162

IUPACN-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESC/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S1)C1CCCCC1
InChIInChI=1S/C20H25ClN4O2S/c1-12-8-9-15(21)10-16(12)22-18(26)11-17-19(27)23-20(28-17)25-24-13(2)14-6-4-3-5-7-14/h8-10,14,17H,3-7,11H2,1-2H3,(H,22,26)(H,23,25,27)/b24-13-/t17-/m0/s1
InChIKeyVZHDFAPDEMRIOW-GHRPQRKGSA-N
MW420.97 g/mol
LogP4.52
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135572162) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135572162
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESC/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S1)C1CCCCC1
InChIInChI=1S/C20H25ClN4O2S/c1-12-8-9-15(21)10-16(12)22-18(26)11-17-19(27)23-20(28-17)25-24-13(2)14-6-4-3-5-7-14/h8-10,14,17H,3-7,11H2,1-2H3,(H,22,26)(H,23,25,27)/b24-13-/t17-/m0/s1
InChIKeyVZHDFAPDEMRIOW-GHRPQRKGSA-N
XLogP4.52
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 54.52
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-(5-chloro-2-methylphenyl)-2-[(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135488466
N-(4-chlorophenyl)-2-[2-(1-cyclohexylethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135408871
N-(4-bromophenyl)-2-[2-(1-cyclohexylethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136914461
N-(4-bromophenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135572163
2-[(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 135408371
2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 135659651
N-(2,5-dimethylphenyl)-2-[(2E)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135641404
2-[(5R)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 135691905
2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135667456
2-[(2E,5R)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 135934467
2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135521245
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 137216979

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135572162) is N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is C/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S1)C1CCCCC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is VZHDFAPDEMRIOW-GHRPQRKGSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-12-8-9-15(21)10-16(12)22-18(26)11-17-19(27)23-20(28-17)25-24-13(2)14-6-4-3-5-7-14/h8-10,14,17H,3-7,11H2,1-2H3,(H,22,26)(H,23,25,27)/b24-13-/t17-/m0/s1.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 420.97 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[(2E,5S)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135572162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).