4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

C23H23ClFN3O5S2 — CID 6525696

About 4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 6525696) has the molecular formula C23H23ClFN3O5S2 and a molecular weight of 540.04 g/mol. Its IUPAC name is 4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
• PubChem CID: 6525696
• Molecular Formula: C23H23ClFN3O5S2
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.08
• IUPAC Name: 4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
• SMILES: CCN(CC)S(=O)(=O)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)ccc1Cl
• InChI: InChI=1S/C23H23ClFN3O5S2/c1-3-27(4-2)35(32,33)20-14-16(7-10-18(20)24)21(29)26-11-12-28-22(30)19(34-23(28)31)13-15-5-8-17(25)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,29)/b19-13-
• InChIKey: HSBFVLICCWRWIJ-UYRXBGFRSA-N
• XLogP: 3.98
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.04
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 4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?

The IUPAC name of 4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 6525696) is 4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

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

The canonical SMILES for 4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is CCN(CC)S(=O)(=O)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)ccc1Cl.

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

The InChIKey is HSBFVLICCWRWIJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H23ClFN3O5S2/c1-3-27(4-2)35(32,33)20-14-16(7-10-18(20)24)21(29)26-11-12-28-22(30)19(34-23(28)31)13-15-5-8-17(25)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,29)/b19-13-.

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

4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 540.04 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 6525696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).