2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

C21H22N4O3S — CID 135500801

IUPAC2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
SMILESCCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-28-17-10-6-15(7-11-17)13-22-25-21-24-20(27)18(29-21)12-19(26)23-16-8-4-14(2)5-9-16/h4-11,13,18H,3,12H2,1-2H3,(H,23,26)(H,24,25,27)/b22-13+
InChIKeyIKLLMEMBTRSYMI-LPYMAVHISA-N
MW410.50 g/mol
LogP3.34
Rot. Bonds7

About 2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 135500801) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
PubChem CID135500801
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
SMILESCCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-28-17-10-6-15(7-11-17)13-22-25-21-24-20(27)18(29-21)12-19(26)23-16-8-4-14(2)5-9-16/h4-11,13,18H,3,12H2,1-2H3,(H,23,26)(H,24,25,27)/b22-13+
InChIKeyIKLLMEMBTRSYMI-LPYMAVHISA-N
XLogP3.34
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.34
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

2-[4-[(Z)-[(Z)-[(5S)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
CID 136802950
N-(4-methylphenyl)-2-[4-oxo-2-[(4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135501579
N-(4-ethoxyphenyl)-2-[(2E,5R)-2-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135726089
N-(4-ethoxyphenyl)-2-[2-[(5-methylthiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135543393
2-[(2E)-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135706987
2-[(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135659010
2-[4-[[[5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
CID 135518545
ethyl 4-[[2-[(2E)-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135659487
2-[(2Z,5S)-2-[(Z)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851813
N-(4-ethoxyphenyl)-2-[(2Z)-2-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135575286
N-(4-ethoxyphenyl)-2-[(2Z)-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135422532
2-[2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 135400709

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (CID 135500801) is 2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is CCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is IKLLMEMBTRSYMI-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-28-17-10-6-15(7-11-17)13-22-25-21-24-20(27)18(29-21)12-19(26)23-16-8-4-14(2)5-9-16/h4-11,13,18H,3,12H2,1-2H3,(H,23,26)(H,24,25,27)/b22-13+.
What are the key properties of 2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?
2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 135500801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).