(5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C25H21N3O5S — CID 135842937

About (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135842937) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 135842937
• Molecular Formula: C25H21N3O5S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.12
• IUPAC Name: (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1
• InChI: InChI=1S/C25H21N3O5S/c1-16-12-20(9-10-21(16)28(30)31)33-15-18-13-17(8-11-22(18)32-2)14-23-24(29)27-25(34-23)26-19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,27,29)/b23-14+
• InChIKey: GFEONHWOOKTJEL-OEAKJJBVSA-N
• XLogP: 5.38
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	5.38
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-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135842937) is (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1.

What is the InChIKey of (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is GFEONHWOOKTJEL-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-16-12-20(9-10-21(16)28(30)31)33-15-18-13-17(8-11-22(18)32-2)14-23-24(29)27-25(34-23)26-19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,27,29)/b23-14+.

What are the key properties of (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 475.53 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135842937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).