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

C23H22N2O5S — CID 3729370

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

5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3729370) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 3729370
• Molecular Formula: C23H22N2O5S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.12
• IUPAC Name: 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc2c(cc1C=C1S/C(=N\c3ccccc3)N(CC3CCCO3)C1=O)OCO2
• InChI: InChI=1S/C23H22N2O5S/c1-27-18-12-20-19(29-14-30-20)10-15(18)11-21-22(26)25(13-17-8-5-9-28-17)23(31-21)24-16-6-3-2-4-7-16/h2-4,6-7,10-12,17H,5,8-9,13-14H2,1H3/b21-11?,24-23-
• InChIKey: LGVFZNPAUPYVNH-KTMSGYBOSA-N
• XLogP: 4.21
• TPSA: 69.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

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

The IUPAC name of 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 3729370) is 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is COc1cc2c(cc1C=C1S/C(=N\c3ccccc3)N(CC3CCCO3)C1=O)OCO2.

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

The InChIKey is LGVFZNPAUPYVNH-KTMSGYBOSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-27-18-12-20-19(29-14-30-20)10-15(18)11-21-22(26)25(13-17-8-5-9-28-17)23(31-21)24-16-6-3-2-4-7-16/h2-4,6-7,10-12,17H,5,8-9,13-14H2,1H3/b21-11?,24-23-.

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

5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 438.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3729370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).