(5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C29H27IN2O3S — CID 98078514

About (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 98078514) has the molecular formula C29H27IN2O3S and a molecular weight of 610.52 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 98078514
• Molecular Formula: C29H27IN2O3S
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.08
• IUPAC Name: (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(I)cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OCC
• InChI: InChI=1S/C29H27IN2O3S/c1-3-15-35-27-24(30)16-23(17-25(27)34-4-2)18-26-28(33)32(20-22-13-9-6-10-14-22)29(36-26)31-19-21-11-7-5-8-12-21/h3,5-14,16-18H,1,4,15,19-20H2,2H3/b26-18-,31-29-
• InChIKey: TTZQWTZCQFTDKZ-HPTASCEQSA-N
• XLogP: 6.93
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	6.93
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 98078514) is (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1c(I)cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OCC.

What is the InChIKey of (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is TTZQWTZCQFTDKZ-HPTASCEQSA-N. The full InChI is InChI=1S/C29H27IN2O3S/c1-3-15-35-27-24(30)16-23(17-25(27)34-4-2)18-26-28(33)32(20-22-13-9-6-10-14-22)29(36-26)31-19-21-11-7-5-8-12-21/h3,5-14,16-18H,1,4,15,19-20H2,2H3/b26-18-,31-29-.

What are the key properties of (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 610.52 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-2-benzylimino-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 98078514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).