(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

C21H18I2N2O2S — CID 137089499

About (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137089499) has the molecular formula C21H18I2N2O2S and a molecular weight of 616.26 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137089499
• Molecular Formula: C21H18I2N2O2S
• Molecular Weight: 616.26 g/mol
• Exact Mass: 615.92
• IUPAC Name: (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(C)cc3C)NC2=O)cc1I
• InChI: InChI=1S/C21H18I2N2O2S/c1-4-7-27-19-15(22)9-14(10-16(19)23)11-18-20(26)25-21(28-18)24-17-6-5-12(2)8-13(17)3/h4-6,8-11H,1,7H2,2-3H3,(H,24,25,26)/b18-11+
• InChIKey: MXWGYTXHVTYJJJ-WOJGMQOQSA-N
• XLogP: 5.97
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.26
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137089499) is (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is C=CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(C)cc3C)NC2=O)cc1I.

What is the InChIKey of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is MXWGYTXHVTYJJJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18I2N2O2S/c1-4-7-27-19-15(22)9-14(10-16(19)23)11-18-20(26)25-21(28-18)24-17-6-5-12(2)8-13(17)3/h4-6,8-11H,1,7H2,2-3H3,(H,24,25,26)/b18-11+.

What are the key properties of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 616.26 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137089499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).