(5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22INO3S2 — CID 126356569

About (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356569) has the molecular formula C22H22INO3S2 and a molecular weight of 539.46 g/mol. Its IUPAC name is (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126356569
• Molecular Formula: C22H22INO3S2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.01
• IUPAC Name: (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OC
• InChI: InChI=1S/C22H22INO3S2/c1-5-8-27-20-16(23)10-15(11-18(20)26-4)12-19-21(25)24(22(28)29-19)17-7-6-13(2)9-14(17)3/h6-7,9-12H,5,8H2,1-4H3/b19-12+
• InChIKey: SIODRECNVZCCPG-XDHOZWIPSA-N
• XLogP: 6.11
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	6.11
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': 'iodine', '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-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356569) is (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OC.

What is the InChIKey of (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SIODRECNVZCCPG-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H22INO3S2/c1-5-8-27-20-16(23)10-15(11-18(20)26-4)12-19-21(25)24(22(28)29-19)17-7-6-13(2)9-14(17)3/h6-7,9-12H,5,8H2,1-4H3/b19-12+.

What are the key properties of (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 539.46 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).