(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C22H23IN2O4S — CID 137138132

About (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137138132) has the molecular formula C22H23IN2O4S and a molecular weight of 538.41 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137138132
• Molecular Formula: C22H23IN2O4S
• Molecular Weight: 538.41 g/mol
• Exact Mass: 538.04
• IUPAC Name: (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1OCC
• InChI: InChI=1S/C22H23IN2O4S/c1-4-10-29-20-17(23)11-14(12-18(20)28-5-2)13-19-21(26)25-22(30-19)24-15-6-8-16(27-3)9-7-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25,26)/b19-13+
• InChIKey: DWPPXQKTDIUDNU-CPNJWEJPSA-N
• XLogP: 5.38
• TPSA: 69.15 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	538.41
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137138132) is (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1OCC.

What is the InChIKey of (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is DWPPXQKTDIUDNU-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H23IN2O4S/c1-4-10-29-20-17(23)11-14(12-18(20)28-5-2)13-19-21(26)25-22(30-19)24-15-6-8-16(27-3)9-7-15/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,25,26)/b19-13+.

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

(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 538.41 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137138132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).