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

C26H20BrCl2NO3S — CID 126136357

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

(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126136357) has the molecular formula C26H20BrCl2NO3S and a molecular weight of 577.33 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126136357
• Molecular Formula: C26H20BrCl2NO3S
• Molecular Weight: 577.33 g/mol
• Exact Mass: 574.97
• IUPAC Name: (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1CCCc1ccccc1
• InChI: InChI=1S/C26H20BrCl2NO3S/c27-20-9-11-23(33-16-18-8-10-21(28)22(29)13-18)19(14-20)15-24-25(31)30(26(32)34-24)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,13-15H,4,7,12,16H2/b24-15+
• InChIKey: ICELOORYPJZCFP-BUVRLJJBSA-N
• XLogP: 8.00
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.33
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126136357) is (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)N1CCCc1ccccc1.

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

The InChIKey is ICELOORYPJZCFP-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H20BrCl2NO3S/c27-20-9-11-23(33-16-18-8-10-21(28)22(29)13-18)19(14-20)15-24-25(31)30(26(32)34-24)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,13-15H,4,7,12,16H2/b24-15+.

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

(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 577.33 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).