(5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C25H19BrIN3O5S — CID 137063665

About (5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137063665) has the molecular formula C25H19BrIN3O5S and a molecular weight of 680.32 g/mol. Its IUPAC name is (5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137063665
• Molecular Formula: C25H19BrIN3O5S
• Molecular Weight: 680.32 g/mol
• Exact Mass: 678.93
• IUPAC Name: (5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Br)NC2=O)cc(I)c1OCc1ccccc1
• InChI: InChI=1S/C25H19BrIN3O5S/c1-2-34-21-11-16(10-19(27)23(21)35-14-15-6-4-3-5-7-15)12-22-24(31)29-25(36-22)28-20-9-8-17(30(32)33)13-18(20)26/h3-13H,2,14H2,1H3,(H,28,29,31)/b22-12+
• InChIKey: IIWGKQLAKZOATA-WSDLNYQXSA-N
• XLogP: 6.83
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.32
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137063665) is (5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3Br)NC2=O)cc(I)c1OCc1ccccc1.

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

The InChIKey is IIWGKQLAKZOATA-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H19BrIN3O5S/c1-2-34-21-11-16(10-19(27)23(21)35-14-15-6-4-3-5-7-15)12-22-24(31)29-25(36-22)28-20-9-8-17(30(32)33)13-18(20)26/h3-13H,2,14H2,1H3,(H,28,29,31)/b22-12+.

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

(5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 680.32 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2-bromo-4-nitrophenyl)imino-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).