(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H8BrClFNOS2 — CID 2287812

About (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2287812) has the molecular formula C16H8BrClFNOS2 and a molecular weight of 428.74 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2287812
• Molecular Formula: C16H8BrClFNOS2
• Molecular Weight: 428.74 g/mol
• Exact Mass: 426.89
• IUPAC Name: (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Br)ccc2F)SC(=S)N1c1cccc(Cl)c1
• InChI: InChI=1S/C16H8BrClFNOS2/c17-10-4-5-13(19)9(6-10)7-14-15(21)20(16(22)23-14)12-3-1-2-11(18)8-12/h1-8H/b14-7+
• InChIKey: QGUXNRFZVLGVBY-VGOFMYFVSA-N
• XLogP: 5.65
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.74
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2287812) is (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)ccc2F)SC(=S)N1c1cccc(Cl)c1.

What is the InChIKey of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QGUXNRFZVLGVBY-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H8BrClFNOS2/c17-10-4-5-13(19)9(6-10)7-14-15(21)20(16(22)23-14)12-3-1-2-11(18)8-12/h1-8H/b14-7+.

What are the key properties of (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 428.74 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2287812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).