N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

C21H22N4O2S — CID 135828396

IUPACN-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESC/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-13-8-7-11-17(14(13)2)22-19(26)12-18-20(27)23-21(28-18)25-24-15(3)16-9-5-4-6-10-16/h4-11,18H,12H2,1-3H3,(H,22,26)(H,23,25,27)/b24-15-/t18-/m0/s1
InChIKeyZSIPSJISGKZMDL-XHFXOGKZSA-N
MW394.50 g/mol
LogP3.64
Rot. Bonds5

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

N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135828396) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
PubChem CID135828396
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESC/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-13-8-7-11-17(14(13)2)22-19(26)12-18-20(27)23-21(28-18)25-24-15(3)16-9-5-4-6-10-16/h4-11,18H,12H2,1-3H3,(H,22,26)(H,23,25,27)/b24-15-/t18-/m0/s1
InChIKeyZSIPSJISGKZMDL-XHFXOGKZSA-N
XLogP3.64
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.64
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-(2,3-dimethylphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135828395
N-(2,3-dimethylphenyl)-2-[(5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 137054739
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
N-(2,3-dimethylphenyl)-2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135794699
N-(2-methoxyphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135779978
N-(2-methoxyphenyl)-2-[4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135527947
N-(3-acetylphenyl)-2-[(2Z)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135426361
N-ethyl-2-[(5R)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 137085060
N-ethyl-2-[4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 172942517
N-(2-bromophenyl)-2-[(2E)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135747373
ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707092

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (CID 135828396) is N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is C/C(=N/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccccc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is ZSIPSJISGKZMDL-XHFXOGKZSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-8-7-11-17(14(13)2)22-19(26)12-18-20(27)23-21(28-18)25-24-15(3)16-9-5-4-6-10-16/h4-11,18H,12H2,1-3H3,(H,22,26)(H,23,25,27)/b24-15-/t18-/m0/s1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135828396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).