5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C20H17BrN2O5S — CID 2905374

About 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 2905374) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 2905374
• Molecular Formula: C20H17BrN2O5S
• Molecular Weight: 477.34 g/mol
• Exact Mass: 476.00
• IUPAC Name: 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1C(=O)SC(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O
• InChI: InChI=1S/C20H17BrN2O5S/c1-2-9-22-19(24)18(29-20(22)25)11-14-5-8-17(16(21)10-14)28-12-13-3-6-15(7-4-13)23(26)27/h3-8,10-11H,2,9,12H2,1H3
• InChIKey: CHVAVTGVLXCVGJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.34
LogP ≤ 5	5.38
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 2905374) is 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)SC(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O.

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

The InChIKey is CHVAVTGVLXCVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5S/c1-2-9-22-19(24)18(29-20(22)25)11-14-5-8-17(16(21)10-14)28-12-13-3-6-15(7-4-13)23(26)27/h3-8,10-11H,2,9,12H2,1H3.

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

5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 477.34 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2905374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).