(5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione

C26H20N2O4S2 — CID 1416921

About (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 1416921) has the molecular formula C26H20N2O4S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 1416921
• Molecular Formula: C26H20N2O4S2
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.09
• IUPAC Name: (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccccc1/C=C1/SC(=O)N(CCC(=O)N2c3ccccc3Sc3ccccc32)C1=O
• InChI: InChI=1S/C26H20N2O4S2/c1-32-20-11-5-2-8-17(20)16-23-25(30)27(26(31)34-23)15-14-24(29)28-18-9-3-6-12-21(18)33-22-13-7-4-10-19(22)28/h2-13,16H,14-15H2,1H3/b23-16+
• InChIKey: SLIZOMLMUAILRB-XQNSMLJCSA-N
• XLogP: 5.95
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione (CID 1416921) is (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione is COc1ccccc1/C=C1/SC(=O)N(CCC(=O)N2c3ccccc3Sc3ccccc32)C1=O.

What is the InChIKey of (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is SLIZOMLMUAILRB-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H20N2O4S2/c1-32-20-11-5-2-8-17(20)16-23-25(30)27(26(31)34-23)15-14-24(29)28-18-9-3-6-12-21(18)33-22-13-7-4-10-19(22)28/h2-13,16H,14-15H2,1H3/b23-16+.

What are the key properties of (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 488.59 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-methoxyphenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1416921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).