N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide

C24H24ClN3O5S2 — CID 4844563

About N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide

N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 4844563) has the molecular formula C24H24ClN3O5S2 and a molecular weight of 534.06 g/mol. Its IUPAC name is N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 4844563
• Molecular Formula: C24H24ClN3O5S2
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.08
• IUPAC Name: N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: O=C(NCCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C24H24ClN3O5S2/c25-19-8-4-17(5-9-19)16-21-23(30)28(24(31)34-21)15-12-26-22(29)18-6-10-20(11-7-18)35(32,33)27-13-2-1-3-14-27/h4-11,16H,1-3,12-15H2,(H,26,29)
• InChIKey: HLKJEEONLLUPHK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide (CID 4844563) is N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide is O=C(NCCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.

What is the InChIKey of N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is HLKJEEONLLUPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S2/c25-19-8-4-17(5-9-19)16-21-23(30)28(24(31)34-21)15-12-26-22(29)18-6-10-20(11-7-18)35(32,33)27-13-2-1-3-14-27/h4-11,16H,1-3,12-15H2,(H,26,29).

What are the key properties of N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide?

N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 534.06 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4844563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).