(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C24H25BrN4O3S — CID 126279611

About (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126279611) has the molecular formula C24H25BrN4O3S and a molecular weight of 529.46 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126279611
• Molecular Formula: C24H25BrN4O3S
• Molecular Weight: 529.46 g/mol
• Exact Mass: 528.08
• IUPAC Name: (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br
• InChI: InChI=1S/C24H25BrN4O3S/c1-26(2)20-9-8-17(14-19(20)25)15-21-23(31)29(24(32)33-21)16-22(30)28-12-10-27(11-13-28)18-6-4-3-5-7-18/h3-9,14-15H,10-13,16H2,1-2H3/b21-15-
• InChIKey: QYFMHRHEJRGVFV-QNGOZBTKSA-N
• XLogP: 3.90
• TPSA: 64.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126279611) is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br.

What is the InChIKey of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is QYFMHRHEJRGVFV-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H25BrN4O3S/c1-26(2)20-9-8-17(14-19(20)25)15-21-23(31)29(24(32)33-21)16-22(30)28-12-10-27(11-13-28)18-6-4-3-5-7-18/h3-9,14-15H,10-13,16H2,1-2H3/b21-15-.

What are the key properties of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 529.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126279611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).