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

C25H17BrFNO4S — CID 126232824

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

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126232824) has the molecular formula C25H17BrFNO4S and a molecular weight of 526.38 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126232824
• Molecular Formula: C25H17BrFNO4S
• Molecular Weight: 526.38 g/mol
• Exact Mass: 525.00
• IUPAC Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)c1ccc(Br)cc1
• InChI: InChI=1S/C25H17BrFNO4S/c26-19-8-6-18(7-9-19)22(29)14-28-24(30)23(33-25(28)31)13-17-2-1-3-21(12-17)32-15-16-4-10-20(27)11-5-16/h1-13H,14-15H2/b23-13+
• InChIKey: VJRZYZVGCXPYPV-YDZHTSKRSA-N
• XLogP: 6.09
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.38
LogP ≤ 5	6.09
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)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126232824) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)c1ccc(Br)cc1.

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

The InChIKey is VJRZYZVGCXPYPV-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H17BrFNO4S/c26-19-8-6-18(7-9-19)22(29)14-28-24(30)23(33-25(28)31)13-17-2-1-3-21(12-17)32-15-16-4-10-20(27)11-5-16/h1-13H,14-15H2/b23-13+.

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

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 526.38 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126232824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).