5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione

C32H34BrN3O4S — CID 142712228

About 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione

5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 142712228) has the molecular formula C32H34BrN3O4S and a molecular weight of 636.61 g/mol. Its IUPAC name is 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 142712228
• Molecular Formula: C32H34BrN3O4S
• Molecular Weight: 636.61 g/mol
• Exact Mass: 635.15
• IUPAC Name: 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione
• SMILES: CN1CCN(CCCCCOc2ccc(N3C(=O)SC(=Cc4ccc(Oc5ccc(Br)cc5)cc4)C3=O)cc2)CC1
• InChI: InChI=1S/C32H34BrN3O4S/c1-34-18-20-35(21-19-34)17-3-2-4-22-39-27-15-9-26(10-16-27)36-31(37)30(41-32(36)38)23-24-5-11-28(12-6-24)40-29-13-7-25(33)8-14-29/h5-16,23H,2-4,17-22H2,1H3
• InChIKey: RJVHLBZPIMRENG-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 62.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 142712228) is 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione is CN1CCN(CCCCCOc2ccc(N3C(=O)SC(=Cc4ccc(Oc5ccc(Br)cc5)cc4)C3=O)cc2)CC1.

What is the InChIKey of 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is RJVHLBZPIMRENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN3O4S/c1-34-18-20-35(21-19-34)17-3-2-4-22-39-27-15-9-26(10-16-27)36-31(37)30(41-32(36)38)23-24-5-11-28(12-6-24)40-29-13-7-25(33)8-14-29/h5-16,23H,2-4,17-22H2,1H3.

What are the key properties of 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione?

5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 636.61 g/mol, XLogP of 7.28, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-bromophenoxy)phenyl]methylidene]-3-[4-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142712228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).