2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C28H27BrN4O4S — CID 135532629

About 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 135532629) has the molecular formula C28H27BrN4O4S and a molecular weight of 595.52 g/mol. Its IUPAC name is 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• PubChem CID: 135532629
• Molecular Formula: C28H27BrN4O4S
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.09
• IUPAC Name: 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• SMILES: CCOc1cc(C=NN=C2NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(Br)c1OCc1ccccc1C
• InChI: InChI=1S/C28H27BrN4O4S/c1-3-36-23-14-19(13-22(29)26(23)37-17-20-10-8-7-9-18(20)2)16-30-33-28-32-27(35)24(38-28)15-25(34)31-21-11-5-4-6-12-21/h4-14,16,24H,3,15,17H2,1-2H3,(H,31,34)(H,32,33,35)
• InChIKey: RMWPDVSALVNJFX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 135532629) is 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is CCOc1cc(C=NN=C2NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(Br)c1OCc1ccccc1C.

What is the InChIKey of 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The InChIKey is RMWPDVSALVNJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O4S/c1-3-36-23-14-19(13-22(29)26(23)37-17-20-10-8-7-9-18(20)2)16-30-33-28-32-27(35)24(38-28)15-25(34)31-21-11-5-4-6-12-21/h4-14,16,24H,3,15,17H2,1-2H3,(H,31,34)(H,32,33,35).

What are the key properties of 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 595.52 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 135532629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).