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

C20H17ClN4O2S — CID 136822684

IUPACN-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESO=C(C[C@H]1S/C(=N\N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O2S/c21-15-8-10-16(11-9-15)23-18(26)13-17-19(27)24-20(28-17)25-22-12-4-7-14-5-2-1-3-6-14/h1-12,17H,13H2,(H,23,26)(H,24,25,27)/b7-4+,22-12-/t17-/m1/s1
InChIKeyYHABUFQCOSLQNU-ZHHFZKNMSA-N
MW412.90 g/mol
LogP3.96
Rot. Bonds6

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

N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 136822684) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
PubChem CID136822684
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
SMILESO=C(C[C@H]1S/C(=N\N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O2S/c21-15-8-10-16(11-9-15)23-18(26)13-17-19(27)24-20(28-17)25-22-12-4-7-14-5-2-1-3-6-14/h1-12,17H,13H2,(H,23,26)(H,24,25,27)/b7-4+,22-12-/t17-/m1/s1
InChIKeyYHABUFQCOSLQNU-ZHHFZKNMSA-N
XLogP3.96
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135588756
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-(4-nitrophenyl)-2-[(2Z)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 155553599
N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135827805
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)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135521421
2-[[2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 135435276
3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135759941
2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135744312

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide (CID 136822684) is N-(4-chlorophenyl)-2-[(2Z,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-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is O=C(C[C@H]1S/C(=N\N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is YHABUFQCOSLQNU-ZHHFZKNMSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c21-15-8-10-16(11-9-15)23-18(26)13-17-19(27)24-20(28-17)25-22-12-4-7-14-5-2-1-3-6-14/h1-12,17H,13H2,(H,23,26)(H,24,25,27)/b7-4+,22-12-/t17-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide?
N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 412.90 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 136822684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).