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

C26H20BrNO4S — CID 126233303

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

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126233303) has the molecular formula C26H20BrNO4S and a molecular weight of 522.42 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126233303
• Molecular Formula: C26H20BrNO4S
• Molecular Weight: 522.42 g/mol
• Exact Mass: 521.03
• IUPAC Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c1
• InChI: InChI=1S/C26H20BrNO4S/c1-17-5-4-6-18(13-17)16-32-23-8-3-2-7-20(23)14-24-25(30)28(26(31)33-24)15-22(29)19-9-11-21(27)12-10-19/h2-14H,15-16H2,1H3/b24-14+
• InChIKey: XOWSMBOMHRLVBR-ZVHZXABRSA-N
• XLogP: 6.26
• 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	522.42
LogP ≤ 5	6.26
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-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126233303) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c1.

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

The InChIKey is XOWSMBOMHRLVBR-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H20BrNO4S/c1-17-5-4-6-18(13-17)16-32-23-8-3-2-7-20(23)14-24-25(30)28(26(31)33-24)15-22(29)19-9-11-21(27)12-10-19/h2-14H,15-16H2,1H3/b24-14+.

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

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 522.42 g/mol, XLogP of 6.26, 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-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126233303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).