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

C24H24INO4S2 — CID 4308239

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

3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4308239) has the molecular formula C24H24INO4S2 and a molecular weight of 581.50 g/mol. Its IUPAC name is 3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4308239
• Molecular Formula: C24H24INO4S2
• Molecular Weight: 581.50 g/mol
• Exact Mass: 581.02
• IUPAC Name: 3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1ccccc1OCCOc1c(I)cc(C=C2SC(=S)N(CC)C2=O)cc1OC
• InChI: InChI=1S/C24H24INO4S2/c1-4-8-17-9-6-7-10-19(17)29-11-12-30-22-18(25)13-16(14-20(22)28-3)15-21-23(27)26(5-2)24(31)32-21/h4,6-7,9-10,13-15H,1,5,8,11-12H2,2-3H3
• InChIKey: QNMNCXCWISNFRE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	5.71
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 3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4308239) is 3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is QNMNCXCWISNFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24INO4S2/c1-4-8-17-9-6-7-10-19(17)29-11-12-30-22-18(25)13-16(14-20(22)28-3)15-21-23(27)26(5-2)24(31)32-21/h4,6-7,9-10,13-15H,1,5,8,11-12H2,2-3H3.

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

3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 581.50 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4308239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).