5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H22BrNO3S2 — CID 3588522

About 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3588522) has the molecular formula C23H22BrNO3S2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3588522
• Molecular Formula: C23H22BrNO3S2
• Molecular Weight: 504.47 g/mol
• Exact Mass: 503.02
• IUPAC Name: 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1ccccc1OCCOc1ccc(Br)cc1C=C1SC(=S)N(CC)C1=O
• InChI: InChI=1S/C23H22BrNO3S2/c1-3-7-16-8-5-6-9-19(16)27-12-13-28-20-11-10-18(24)14-17(20)15-21-22(26)25(4-2)23(29)30-21/h3,5-6,8-11,14-15H,1,4,7,12-13H2,2H3
• InChIKey: RCMFCZQCHXOYKR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

The IUPAC name of 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3588522) is 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1ccccc1OCCOc1ccc(Br)cc1C=C1SC(=S)N(CC)C1=O.

What is the InChIKey of 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RCMFCZQCHXOYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO3S2/c1-3-7-16-8-5-6-9-19(16)27-12-13-28-20-11-10-18(24)14-17(20)15-21-22(26)25(4-2)23(29)30-21/h3,5-6,8-11,14-15H,1,4,7,12-13H2,2H3.

What are the key properties of 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 504.47 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3588522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).