5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22BrNO4S2 — CID 3451275

About 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3451275) has the molecular formula C22H22BrNO4S2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3451275
• Molecular Formula: C22H22BrNO4S2
• Molecular Weight: 508.46 g/mol
• Exact Mass: 507.02
• IUPAC Name: 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCCOc1c(C)cccc1C
• InChI: InChI=1S/C22H22BrNO4S2/c1-4-26-17-11-15(12-18-21(25)24-22(29)30-18)10-16(23)20(17)28-9-8-27-19-13(2)6-5-7-14(19)3/h5-7,10-12H,4,8-9H2,1-3H3,(H,24,25,29)
• InChIKey: NNUONIOVAFJJJC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3451275) is 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCCOc1c(C)cccc1C.

What is the InChIKey of 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NNUONIOVAFJJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4S2/c1-4-26-17-11-15(12-18-21(25)24-22(29)30-18)10-16(23)20(17)28-9-8-27-19-13(2)6-5-7-14(19)3/h5-7,10-12H,4,8-9H2,1-3H3,(H,24,25,29).

What are the key properties of 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 508.46 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3451275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).