2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide

C25H29FN4O3S — CID 135957722

IUPAC2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
SMILESCCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(\C)c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C25H29FN4O3S/c1-3-4-5-6-15-33-21-13-11-20(12-14-21)27-23(31)16-22-24(32)28-25(34-22)30-29-17(2)18-7-9-19(26)10-8-18/h7-14,22H,3-6,15-16H2,1-2H3,(H,27,31)(H,28,30,32)/b29-17-/t22-/m1/s1
InChIKeyQNWWCEACVAVLAD-UYNMVUAKSA-N
MW484.60 g/mol
LogP5.13
Rot. Bonds11

About 2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide

2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide (PubChem CID 135957722) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
PubChem CID135957722
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide
SMILESCCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(\C)c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C25H29FN4O3S/c1-3-4-5-6-15-33-21-13-11-20(12-14-21)27-23(31)16-22-24(32)28-25(34-22)30-29-17(2)18-7-9-19(26)10-8-18/h7-14,22H,3-6,15-16H2,1-2H3,(H,27,31)(H,28,30,32)/b29-17-/t22-/m1/s1
InChIKeyQNWWCEACVAVLAD-UYNMVUAKSA-N
XLogP5.13
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(4-ethoxyphenyl)-2-[2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135448091
N-(4-ethoxyphenyl)-2-[(2Z,5R)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136661837
N-(3-acetylphenyl)-2-[(2Z)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135408374
2-[2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 135400709
2-[(5R)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135691912
ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707092
N-(4-fluorophenyl)-2-[(2Z)-2-[(E)-3-methylbutan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135422562
2-[(5R)-2-(3,3-dimethylbutan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 137231587
2-[(2Z,5R)-4-oxo-2-[(Z)-1-(4-propoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135611303
N-(4-butoxyphenyl)-2-[(5R)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 135764192
2-[(2E)-2-(butan-2-ylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135666051
(2Z)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 135408487

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?
The IUPAC name of 2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide (CID 135957722) is 2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?
The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide is CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(\C)c3ccc(F)cc3)NC2=O)cc1.
What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?
The InChIKey is QNWWCEACVAVLAD-UYNMVUAKSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-3-4-5-6-15-33-21-13-11-20(12-14-21)27-23(31)16-22-24(32)28-25(34-22)30-29-17(2)18-7-9-19(26)10-8-18/h7-14,22H,3-6,15-16H2,1-2H3,(H,27,31)(H,28,30,32)/b29-17-/t22-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide?
2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide has a molecular weight of 484.60 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-hexoxyphenyl)acetamide is sourced from PubChem (CID 135957722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).