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

C25H20N2O4S2 — CID 54573702

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

5-[[3-methoxy-4-(2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 54573702) has the molecular formula C25H20N2O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 5-[[3-methoxy-4-(2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-methoxy-4-(2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 54573702
• Molecular Formula: C25H20N2O4S2
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.09
• IUPAC Name: 5-[[3-methoxy-4-(2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(C=C2SC(=O)NC2=O)ccc1OCCN1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C25H20N2O4S2/c1-30-20-14-16(15-23-24(28)26-25(29)33-23)10-11-19(20)31-13-12-27-17-6-2-4-8-21(17)32-22-9-5-3-7-18(22)27/h2-11,14-15H,12-13H2,1H3,(H,26,28,29)
• InChIKey: ZZCAABYZQNAAHU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', '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-[[3-methoxy-4-(2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-methoxy-4-(2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 54573702) is 5-[[3-methoxy-4-(2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[3-methoxy-4-(2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)NC2=O)ccc1OCCN1c2ccccc2Sc2ccccc21.

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

The InChIKey is ZZCAABYZQNAAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S2/c1-30-20-14-16(15-23-24(28)26-25(29)33-23)10-11-19(20)31-13-12-27-17-6-2-4-8-21(17)32-22-9-5-3-7-18(22)27/h2-11,14-15H,12-13H2,1H3,(H,26,28,29).

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

5-[[3-methoxy-4-(2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 476.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-methoxy-4-(2-phenothiazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54573702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).