(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

C25H17BrClNO5S — CID 124668189

About (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124668189) has the molecular formula C25H17BrClNO5S and a molecular weight of 558.84 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124668189
• Molecular Formula: C25H17BrClNO5S
• Molecular Weight: 558.84 g/mol
• Exact Mass: 556.97
• IUPAC Name: (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C25H17BrClNO5S/c26-18-8-16(6-7-20(18)31-13-15-4-2-1-3-5-15)9-23-24(29)28(25(30)34-23)12-17-10-21-22(11-19(17)27)33-14-32-21/h1-11H,12-14H2/b23-9+
• InChIKey: JPVHRFGJMXFNLG-NUGSKGIGSA-N
• XLogP: 6.65
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.84
LogP ≤ 5	6.65
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-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 124668189) is (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2.

What is the InChIKey of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is JPVHRFGJMXFNLG-NUGSKGIGSA-N. The full InChI is InChI=1S/C25H17BrClNO5S/c26-18-8-16(6-7-20(18)31-13-15-4-2-1-3-5-15)9-23-24(29)28(25(30)34-23)12-17-10-21-22(11-19(17)27)33-14-32-21/h1-11H,12-14H2/b23-9+.

What are the key properties of (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 558.84 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).