(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C25H20N2O4S — CID 126112037

About (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126112037) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126112037
• Molecular Formula: C25H20N2O4S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.11
• IUPAC Name: (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3ccccc3)C1=O)OCO2
• InChI: InChI=1S/C25H20N2O4S/c1-29-20-14-22-21(30-16-31-22)12-18(20)13-23-24(28)27(15-17-8-4-2-5-9-17)25(32-23)26-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3/b23-13+,26-25-
• InChIKey: NYTCDCBADJNMBX-JKWKCKJXSA-N
• XLogP: 5.23
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 126112037) is (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3ccccc3)C1=O)OCO2.

What is the InChIKey of (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is NYTCDCBADJNMBX-JKWKCKJXSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-29-20-14-22-21(30-16-31-22)12-18(20)13-23-24(28)27(15-17-8-4-2-5-9-17)25(32-23)26-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3/b23-13+,26-25-.

What are the key properties of (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 444.51 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126112037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).