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

C23H20Br2FNO2S2 — CID 50870992

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

(5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870992) has the molecular formula C23H20Br2FNO2S2 and a molecular weight of 585.36 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50870992
• Molecular Formula: C23H20Br2FNO2S2
• Molecular Weight: 585.36 g/mol
• Exact Mass: 582.93
• IUPAC Name: (5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)SC(=S)N1C1CCCCC1
• InChI: InChI=1S/C23H20Br2FNO2S2/c24-18-10-15(11-19(25)21(18)29-13-14-6-8-16(26)9-7-14)12-20-22(28)27(23(30)31-20)17-4-2-1-3-5-17/h6-12,17H,1-5,13H2/b20-12+
• InChIKey: DBZWNNHYXVQSCF-UDWIEESQSA-N
• XLogP: 7.46
• 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	585.36
LogP ≤ 5	7.46
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)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870992) is (5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)SC(=S)N1C1CCCCC1.

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

The InChIKey is DBZWNNHYXVQSCF-UDWIEESQSA-N. The full InChI is InChI=1S/C23H20Br2FNO2S2/c24-18-10-15(11-19(25)21(18)29-13-14-6-8-16(26)9-7-14)12-20-22(28)27(23(30)31-20)17-4-2-1-3-5-17/h6-12,17H,1-5,13H2/b20-12+.

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

(5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 585.36 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).