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

C23H22FN3O6S2 — CID 4208369

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

N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 4208369) has the molecular formula C23H22FN3O6S2 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide
• PubChem CID: 4208369
• Molecular Formula: C23H22FN3O6S2
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.09
• IUPAC Name: N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide
• SMILES: O=C(NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C23H22FN3O6S2/c24-18-6-4-16(5-7-18)14-20-22(29)27(23(30)34-20)9-8-25-21(28)17-2-1-3-19(15-17)35(31,32)26-10-12-33-13-11-26/h1-7,14-15H,8-13H2,(H,25,28)
• InChIKey: BPRBHHBMPFXFRQ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide?

The IUPAC name of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide (CID 4208369) is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide.

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

The canonical SMILES for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide is O=C(NCCN1C(=O)SC(=Cc2ccc(F)cc2)C1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.

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

The InChIKey is BPRBHHBMPFXFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6S2/c24-18-6-4-16(5-7-18)14-20-22(29)27(23(30)34-20)9-8-25-21(28)17-2-1-3-19(15-17)35(31,32)26-10-12-33-13-11-26/h1-7,14-15H,8-13H2,(H,25,28).

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

N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 519.58 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4208369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).