5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H18N2O4S — CID 54414745

About 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 54414745) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 54414745
• Molecular Formula: C24H18N2O4S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.10
• IUPAC Name: 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)S1
• InChI: InChI=1S/C24H18N2O4S/c27-23-22(31-24(28)25-23)15-16-9-11-17(12-10-16)29-14-13-26-18-5-1-3-7-20(18)30-21-8-4-2-6-19(21)26/h1-12,15H,13-14H2,(H,25,27,28)
• InChIKey: VWPRVJFIIHXWEQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 54414745) is 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)S1.

What is the InChIKey of 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is VWPRVJFIIHXWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c27-23-22(31-24(28)25-23)15-16-9-11-17(12-10-16)29-14-13-26-18-5-1-3-7-20(18)30-21-8-4-2-6-19(21)26/h1-12,15H,13-14H2,(H,25,27,28).

What are the key properties of 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 430.49 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54414745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).