(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C25H18FNO5S — CID 6534028

About (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 6534028) has the molecular formula C25H18FNO5S and a molecular weight of 463.49 g/mol. Its IUPAC name is (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 6534028
• Molecular Formula: C25H18FNO5S
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.09
• IUPAC Name: (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H18FNO5S/c26-19-6-1-17(2-7-19)13-27-24(28)23(33-25(27)29)12-16-3-8-20(9-4-16)30-14-18-5-10-21-22(11-18)32-15-31-21/h1-12H,13-15H2/b23-12-
• InChIKey: KOVGEWCISYANHZ-FMCGGJTJSA-N
• XLogP: 5.37
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	5.37
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 (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 6534028) is (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)C(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is KOVGEWCISYANHZ-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H18FNO5S/c26-19-6-1-17(2-7-19)13-27-24(28)23(33-25(27)29)12-16-3-8-20(9-4-16)30-14-18-5-10-21-22(11-18)32-15-31-21/h1-12H,13-15H2/b23-12-.

What are the key properties of (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 463.49 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6534028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).