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

C23H21BrN2O5S — CID 4620986

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

5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 4620986) has the molecular formula C23H21BrN2O5S and a molecular weight of 517.40 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 4620986
• Molecular Formula: C23H21BrN2O5S
• Molecular Weight: 517.40 g/mol
• Exact Mass: 516.04
• IUPAC Name: 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C1=O)N1CCOCC1
• InChI: InChI=1S/C23H21BrN2O5S/c24-18-5-1-17(2-6-18)15-31-19-7-3-16(4-8-19)13-20-22(28)26(23(29)32-20)14-21(27)25-9-11-30-12-10-25/h1-8,13H,9-12,14-15H2
• InChIKey: UPOLFPKJYQAOEK-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.40
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 4620986) is 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C1=O)N1CCOCC1.

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

The InChIKey is UPOLFPKJYQAOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O5S/c24-18-5-1-17(2-6-18)15-31-19-7-3-16(4-8-19)13-20-22(28)26(23(29)32-20)14-21(27)25-9-11-30-12-10-25/h1-8,13H,9-12,14-15H2.

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

5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 517.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4620986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).