(5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C26H22I2N2O3S — CID 137139248

About (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137139248) has the molecular formula C26H22I2N2O3S and a molecular weight of 696.35 g/mol. Its IUPAC name is (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137139248
• Molecular Formula: C26H22I2N2O3S
• Molecular Weight: 696.35 g/mol
• Exact Mass: 695.94
• IUPAC Name: (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCc4cccc(C)c4)c(I)c3)S2)cc1
• InChI: InChI=1S/C26H22I2N2O3S/c1-3-32-20-9-7-19(8-10-20)29-26-30-25(31)23(34-26)14-18-12-21(27)24(22(28)13-18)33-15-17-6-4-5-16(2)11-17/h4-14H,3,15H2,1-2H3,(H,29,30,31)/b23-14+
• InChIKey: INZAWSWVIOLVKS-OEAKJJBVSA-N
• XLogP: 7.07
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.35
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
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-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137139248) is (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCc4cccc(C)c4)c(I)c3)S2)cc1.

What is the InChIKey of (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is INZAWSWVIOLVKS-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H22I2N2O3S/c1-3-32-20-9-7-19(8-10-20)29-26-30-25(31)23(34-26)14-18-12-21(27)24(22(28)13-18)33-15-17-6-4-5-16(2)11-17/h4-14H,3,15H2,1-2H3,(H,29,30,31)/b23-14+.

What are the key properties of (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 696.35 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137139248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).