(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one

C29H22BrIN2O3S — CID 137063492

About (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137063492) has the molecular formula C29H22BrIN2O3S and a molecular weight of 685.38 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137063492
• Molecular Formula: C29H22BrIN2O3S
• Molecular Weight: 685.38 g/mol
• Exact Mass: 683.96
• IUPAC Name: (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(I)cc3)NC2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H22BrIN2O3S/c1-2-35-25-15-18(16-26-28(34)33-29(37-26)32-22-12-10-21(31)11-13-22)14-24(30)27(25)36-17-20-8-5-7-19-6-3-4-9-23(19)20/h3-16H,2,17H2,1H3,(H,32,33,34)/b26-16+
• InChIKey: CNWIRLVINJZZKN-WGOQTCKBSA-N
• XLogP: 8.08
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.38
LogP ≤ 5	8.08
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-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one (CID 137063492) is (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(I)cc3)NC2=O)cc(Br)c1OCc1cccc2ccccc12.

What is the InChIKey of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is CNWIRLVINJZZKN-WGOQTCKBSA-N. The full InChI is InChI=1S/C29H22BrIN2O3S/c1-2-35-25-15-18(16-26-28(34)33-29(37-26)32-22-12-10-21(31)11-13-22)14-24(30)27(25)36-17-20-8-5-7-19-6-3-4-9-23(19)20/h3-16H,2,17H2,1H3,(H,32,33,34)/b26-16+.

What are the key properties of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 685.38 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).