(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C25H29IN2O3S — CID 126214451

About (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126214451) has the molecular formula C25H29IN2O3S and a molecular weight of 564.49 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 126214451
• Molecular Formula: C25H29IN2O3S
• Molecular Weight: 564.49 g/mol
• Exact Mass: 564.09
• IUPAC Name: (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCc1ccccc1
• InChI: InChI=1S/C25H29IN2O3S/c1-6-30-21-13-19(12-20(26)23(21)31-15-18-10-8-7-9-11-18)14-22-24(29)28(17(4)5)25(32-22)27-16(2)3/h7-14,16-17H,6,15H2,1-5H3/b22-14+,27-25-
• InChIKey: BEEDUKBMBLFEJJ-LEMJEDKYSA-N
• XLogP: 6.36
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.49
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126214451) is (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCc1ccccc1.

What is the InChIKey of (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is BEEDUKBMBLFEJJ-LEMJEDKYSA-N. The full InChI is InChI=1S/C25H29IN2O3S/c1-6-30-21-13-19(12-20(26)23(21)31-15-18-10-8-7-9-11-18)14-22-24(29)28(17(4)5)25(32-22)27-16(2)3/h7-14,16-17H,6,15H2,1-5H3/b22-14+,27-25-.

What are the key properties of (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 564.49 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126214451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).