(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C22H20BrCl2NO4S — CID 126252249

About (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126252249) has the molecular formula C22H20BrCl2NO4S and a molecular weight of 545.28 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126252249
• Molecular Formula: C22H20BrCl2NO4S
• Molecular Weight: 545.28 g/mol
• Exact Mass: 542.97
• IUPAC Name: (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C1=O
• InChI: InChI=1S/C22H20BrCl2NO4S/c1-3-7-26-21(27)20(31-22(26)28)9-14-8-18(29-4-2)19(11-16(14)23)30-12-13-5-6-15(24)10-17(13)25/h5-6,8-11H,3-4,7,12H2,1-2H3/b20-9+
• InChIKey: DMFMRJKNGGTRGX-AWQFTUOYSA-N
• XLogP: 7.18
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.28
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126252249) is (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C1=O.

What is the InChIKey of (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The InChIKey is DMFMRJKNGGTRGX-AWQFTUOYSA-N. The full InChI is InChI=1S/C22H20BrCl2NO4S/c1-3-7-26-21(27)20(31-22(26)28)9-14-8-18(29-4-2)19(11-16(14)23)30-12-13-5-6-15(24)10-17(13)25/h5-6,8-11H,3-4,7,12H2,1-2H3/b20-9+.

What are the key properties of (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 545.28 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126252249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).