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

C23H14BrClFNO2S2 — CID 126334916

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

(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126334916) has the molecular formula C23H14BrClFNO2S2 and a molecular weight of 534.86 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126334916
• Molecular Formula: C23H14BrClFNO2S2
• Molecular Weight: 534.86 g/mol
• Exact Mass: 532.93
• IUPAC Name: (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)SC(=S)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H14BrClFNO2S2/c24-19-11-15(3-10-20(19)29-13-14-1-6-17(26)7-2-14)12-21-22(28)27(23(30)31-21)18-8-4-16(25)5-9-18/h1-12H,13H2/b21-12+
• InChIKey: AWTFQFWAGYIUNY-CIAFOILYSA-N
• XLogP: 7.23
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.86
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126334916) is (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)SC(=S)N1c1ccc(Cl)cc1.

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

The InChIKey is AWTFQFWAGYIUNY-CIAFOILYSA-N. The full InChI is InChI=1S/C23H14BrClFNO2S2/c24-19-11-15(3-10-20(19)29-13-14-1-6-17(26)7-2-14)12-21-22(28)27(23(30)31-21)18-8-4-16(25)5-9-18/h1-12H,13H2/b21-12+.

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

(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 534.86 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).