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

C23H14BrFN2O4S2 — CID 126339428

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

(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126339428) has the molecular formula C23H14BrFN2O4S2 and a molecular weight of 545.41 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126339428
• Molecular Formula: C23H14BrFN2O4S2
• Molecular Weight: 545.41 g/mol
• Exact Mass: 543.96
• IUPAC Name: (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccccc1F
• InChI: InChI=1S/C23H14BrFN2O4S2/c24-16-7-10-20(31-13-14-5-8-17(9-6-14)27(29)30)15(11-16)12-21-22(28)26(23(32)33-21)19-4-2-1-3-18(19)25/h1-12H,13H2/b21-12+
• InChIKey: RRLRIPXNCXKDPL-CIAFOILYSA-N
• XLogP: 6.48
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.41
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126339428) is (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccccc1F.

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

The InChIKey is RRLRIPXNCXKDPL-CIAFOILYSA-N. The full InChI is InChI=1S/C23H14BrFN2O4S2/c24-16-7-10-20(31-13-14-5-8-17(9-6-14)27(29)30)15(11-16)12-21-22(28)26(23(32)33-21)19-4-2-1-3-18(19)25/h1-12H,13H2/b21-12+.

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

(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 545.41 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126339428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).