(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C25H18BrCl2N3O5S — CID 137080940

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

(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137080940) has the molecular formula C25H18BrCl2N3O5S and a molecular weight of 623.31 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137080940
• Molecular Formula: C25H18BrCl2N3O5S
• Molecular Weight: 623.31 g/mol
• Exact Mass: 620.95
• IUPAC Name: (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H18BrCl2N3O5S/c1-2-35-20-10-15(17(26)12-21(20)36-13-14-6-8-16(9-7-14)31(33)34)11-22-24(32)30-25(37-22)29-19-5-3-4-18(27)23(19)28/h3-12H,2,13H2,1H3,(H,29,30,32)/b22-11+
• InChIKey: BTWIWPQOINWCEA-SSDVNMTOSA-N
• XLogP: 7.53
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.31
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137080940) is (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is BTWIWPQOINWCEA-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H18BrCl2N3O5S/c1-2-35-20-10-15(17(26)12-21(20)36-13-14-6-8-16(9-7-14)31(33)34)11-22-24(32)30-25(37-22)29-19-5-3-4-18(27)23(19)28/h3-12H,2,13H2,1H3,(H,29,30,32)/b22-11+.

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

(5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 623.31 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).