4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C18H13BrFIN2O3S2 — CID 3955249

About 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 3955249) has the molecular formula C18H13BrFIN2O3S2 and a molecular weight of 595.25 g/mol. Its IUPAC name is 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 3955249
• Molecular Formula: C18H13BrFIN2O3S2
• Molecular Weight: 595.25 g/mol
• Exact Mass: 593.86
• IUPAC Name: 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: CCN1C(=O)C(=Cc2cccc(I)c2F)SC1=NS(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C18H13BrFIN2O3S2/c1-2-23-17(24)15(10-11-4-3-5-14(21)16(11)20)27-18(23)22-28(25,26)13-8-6-12(19)7-9-13/h3-10H,2H2,1H3
• InChIKey: LXROCQNPVPTRFE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.25
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 3955249) is 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

What is the SMILES notation for 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The canonical SMILES for 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCN1C(=O)C(=Cc2cccc(I)c2F)SC1=NS(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The InChIKey is LXROCQNPVPTRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFIN2O3S2/c1-2-23-17(24)15(10-11-4-3-5-14(21)16(11)20)27-18(23)22-28(25,26)13-8-6-12(19)7-9-13/h3-10H,2H2,1H3.

What are the key properties of 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 595.25 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 3955249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).