N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

C22H22N4O3S — CID 135827805

IUPACN-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCCOc1ccc(NC(=O)C[C@H]2S/C(=N/N=C\C=C\c3ccccc3)NC2=O)cc1
InChIInChI=1S/C22H22N4O3S/c1-2-29-18-12-10-17(11-13-18)24-20(27)15-19-21(28)25-22(30-19)26-23-14-6-9-16-7-4-3-5-8-16/h3-14,19H,2,15H2,1H3,(H,24,27)(H,25,26,28)/b9-6+,23-14-/t19-/m1/s1
InChIKeyIOVYOQAVDQLIOL-DRXPSSFFSA-N
MW422.51 g/mol
LogP3.70
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide

N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135827805) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
PubChem CID135827805
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESCCOc1ccc(NC(=O)C[C@H]2S/C(=N/N=C\C=C\c3ccccc3)NC2=O)cc1
InChIInChI=1S/C22H22N4O3S/c1-2-29-18-12-10-17(11-13-18)24-20(27)15-19-21(28)25-22(30-19)26-23-14-6-9-16-7-4-3-5-8-16/h3-14,19H,2,15H2,1H3,(H,24,27)(H,25,26,28)/b9-6+,23-14-/t19-/m1/s1
InChIKeyIOVYOQAVDQLIOL-DRXPSSFFSA-N
XLogP3.70
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136829914
N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 136822684
2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135588756
N-(4-nitrophenyl)-2-[(2Z)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 155553599
2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide
CID 135512674
N-(3-chloro-4-methylphenyl)-2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135526738
N-(3-acetylphenyl)-2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135452064
N-(2-methylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135852298
2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135500801
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135456969
N-(4-ethoxyphenyl)-2-[(2Z)-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135422532
2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135521421

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (CID 135827805) is N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is CCOc1ccc(NC(=O)C[C@H]2S/C(=N/N=C\C=C\c3ccccc3)NC2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is IOVYOQAVDQLIOL-DRXPSSFFSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-2-29-18-12-10-17(11-13-18)24-20(27)15-19-21(28)25-22(30-19)26-23-14-6-9-16-7-4-3-5-8-16/h3-14,19H,2,15H2,1H3,(H,24,27)(H,25,26,28)/b9-6+,23-14-/t19-/m1/s1.
What are the key properties of N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135827805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).