(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H20BrNO5S — CID 126230367

About (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126230367) has the molecular formula C26H20BrNO5S and a molecular weight of 538.42 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126230367
• Molecular Formula: C26H20BrNO5S
• Molecular Weight: 538.42 g/mol
• Exact Mass: 537.02
• IUPAC Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C1=O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H20BrNO5S/c27-20-10-8-19(9-11-20)23(29)17-28-25(30)24(34-26(28)31)16-18-6-12-22(13-7-18)33-15-14-32-21-4-2-1-3-5-21/h1-13,16H,14-15,17H2/b24-16+
• InChIKey: JIJHELRREJTKKT-LFVJCYFKSA-N
• XLogP: 5.83
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.42
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126230367) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C1=O)c1ccc(Br)cc1.

What is the InChIKey of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is JIJHELRREJTKKT-LFVJCYFKSA-N. The full InChI is InChI=1S/C26H20BrNO5S/c27-20-10-8-19(9-11-20)23(29)17-28-25(30)24(34-26(28)31)16-18-6-12-22(13-7-18)33-15-14-32-21-4-2-1-3-5-21/h1-13,16H,14-15,17H2/b24-16+.

What are the key properties of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 538.42 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126230367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).