2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide

C20H22N4O3S — CID 135618450

IUPAC2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(NC(=O)C[C@H]2S/C(=N/Nc3ccccc3)NC2=O)cc1
InChIInChI=1S/C20H22N4O3S/c1-2-12-27-16-10-8-14(9-11-16)21-18(25)13-17-19(26)22-20(28-17)24-23-15-6-4-3-5-7-15/h3-11,17,23H,2,12-13H2,1H3,(H,21,25)(H,22,24,26)/t17-/m1/s1
InChIKeyBUOUZLKEUAVUNE-QGZVFWFLSA-N
MW398.49 g/mol
LogP3.42
Rot. Bonds8

About 2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide

2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 135618450) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
PubChem CID135618450
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(NC(=O)C[C@H]2S/C(=N/Nc3ccccc3)NC2=O)cc1
InChIInChI=1S/C20H22N4O3S/c1-2-12-27-16-10-8-14(9-11-16)21-18(25)13-17-19(26)22-20(28-17)24-23-15-6-4-3-5-7-15/h3-11,17,23H,2,12-13H2,1H3,(H,21,25)(H,22,24,26)/t17-/m1/s1
InChIKeyBUOUZLKEUAVUNE-QGZVFWFLSA-N
XLogP3.42
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
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

N-(4-methylphenyl)-2-[(2Z)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135715134
N-(4-butoxyphenyl)-2-[(5R)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 135764192
N-(4-fluorophenyl)-2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618401
N-(4-fluorophenyl)-2-[(5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136817665
2-[(5S)-4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 135692048
2-[(5S)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135761147
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135456969
N-naphthalen-2-yl-2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618393
N-(2-methylphenyl)-2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618436
N-(2,6-dimethylphenyl)-2-[(2E,5S)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618409
2-[(5R)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 135692005
N-(3-chlorophenyl)-2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618411

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide?
The IUPAC name of 2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide (CID 135618450) is 2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide?
The canonical SMILES for 2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@H]2S/C(=N/Nc3ccccc3)NC2=O)cc1.
What is the InChIKey of 2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide?
The InChIKey is BUOUZLKEUAVUNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-2-12-27-16-10-8-14(9-11-16)21-18(25)13-17-19(26)22-20(28-17)24-23-15-6-4-3-5-7-15/h3-11,17,23H,2,12-13H2,1H3,(H,21,25)(H,22,24,26)/t17-/m1/s1.
What are the key properties of 2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide?
2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 135618450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).