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

C28H24INO4S2 — CID 5216685

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

5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5216685) has the molecular formula C28H24INO4S2 and a molecular weight of 629.54 g/mol. Its IUPAC name is 5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5216685
• Molecular Formula: C28H24INO4S2
• Molecular Weight: 629.54 g/mol
• Exact Mass: 629.02
• IUPAC Name: 5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1ccccc1OCCOc1c(I)cc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C28H24INO4S2/c1-3-9-20-10-7-8-13-23(20)33-14-15-34-26-22(29)16-19(17-24(26)32-2)18-25-27(31)30(28(35)36-25)21-11-5-4-6-12-21/h3-8,10-13,16-18H,1,9,14-15H2,2H3
• InChIKey: DCEGKKHWZPVJAI-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	6.89
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5216685) is 5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1ccccc1OCCOc1c(I)cc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1OC.

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

The InChIKey is DCEGKKHWZPVJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24INO4S2/c1-3-9-20-10-7-8-13-23(20)33-14-15-34-26-22(29)16-19(17-24(26)32-2)18-25-27(31)30(28(35)36-25)21-11-5-4-6-12-21/h3-8,10-13,16-18H,1,9,14-15H2,2H3.

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

5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 629.54 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5216685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).