2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

C21H23N5O4S3 — CID 136719061

About 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 136719061) has the molecular formula C21H23N5O4S3 and a molecular weight of 505.65 g/mol. Its IUPAC name is 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
• PubChem CID: 136719061
• Molecular Formula: C21H23N5O4S3
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.09
• IUPAC Name: 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
• SMILES: O=C(C[C@@H]1S/C(=N\N=C/c2cccs2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C21H23N5O4S3/c27-19(13-18-20(28)24-21(32-18)25-22-14-16-5-4-12-31-16)23-15-6-8-17(9-7-15)33(29,30)26-10-2-1-3-11-26/h4-9,12,14,18H,1-3,10-11,13H2,(H,23,27)(H,24,25,28)/b22-14-/t18-/m0/s1
• InChIKey: PGAIVIMDLNVZCN-GFHXCNCHSA-N
• XLogP: 2.87
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?

The IUPAC name of 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (CID 136719061) is 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

What is the SMILES notation for 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?

The canonical SMILES for 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is O=C(C[C@@H]1S/C(=N\N=C/c2cccs2)NC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.

What is the InChIKey of 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?

The InChIKey is PGAIVIMDLNVZCN-GFHXCNCHSA-N. The full InChI is InChI=1S/C21H23N5O4S3/c27-19(13-18-20(28)24-21(32-18)25-22-14-16-5-4-12-31-16)23-15-6-8-17(9-7-15)33(29,30)26-10-2-1-3-11-26/h4-9,12,14,18H,1-3,10-11,13H2,(H,23,27)(H,24,25,28)/b22-14-/t18-/m0/s1.

What are the key properties of 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?

2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 505.65 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 136719061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).