N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C16H19IN4O2S — CID 135588619

IUPACN-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESC/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1)C(C)C
InChIInChI=1S/C16H19IN4O2S/c1-9(2)10(3)20-21-16-19-15(23)13(24-16)8-14(22)18-12-6-4-11(17)5-7-12/h4-7,9,13H,8H2,1-3H3,(H,18,22)(H,19,21,23)/b20-10+
InChIKeyCYNMZILQFUWMJF-KEBDBYFISA-N
MW458.33 g/mol
LogP3.24
Rot. Bonds5

About N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135588619) has the molecular formula C16H19IN4O2S and a molecular weight of 458.33 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135588619
Molecular FormulaC16H19IN4O2S
Molecular Weight458.33 g/mol
Exact Mass458.03
IUPAC NameN-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESC/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1)C(C)C
InChIInChI=1S/C16H19IN4O2S/c1-9(2)10(3)20-21-16-19-15(23)13(24-16)8-14(22)18-12-6-4-11(17)5-7-12/h4-7,9,13H,8H2,1-3H3,(H,18,22)(H,19,21,23)/b20-10+
InChIKeyCYNMZILQFUWMJF-KEBDBYFISA-N
XLogP3.24
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[(2Z)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135422562
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 137216979
N-(4-iodophenyl)-2-[(5S)-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691853
N-(4-bromophenyl)-2-[(2E,5S)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136671598
2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-iodophenyl)acetamide
CID 135532243
N-(2-cyanophenyl)-2-[(5R)-2-(3-methylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 137195508
N-(4-ethoxyphenyl)-2-[(2Z,5R)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136661837
2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 137231587
2-[(2E)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135666051
N-(4-acetylphenyl)-2-[(2Z,5S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135868040
2-[(2E,5R)-2-[(Z)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135778739
2-[(2Z)-2-[(E)-3,3-dimethylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 171982494

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135588619) is N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1)C(C)C.
What is the InChIKey of N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is CYNMZILQFUWMJF-KEBDBYFISA-N. The full InChI is InChI=1S/C16H19IN4O2S/c1-9(2)10(3)20-21-16-19-15(23)13(24-16)8-14(22)18-12-6-4-11(17)5-7-12/h4-7,9,13H,8H2,1-3H3,(H,18,22)(H,19,21,23)/b20-10+.
What are the key properties of N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 458.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-[(2E)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135588619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).