5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione

C26H24BrNO4S — CID 5236452

About 5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione

5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 5236452) has the molecular formula C26H24BrNO4S and a molecular weight of 526.45 g/mol. Its IUPAC name is 5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 5236452
• Molecular Formula: C26H24BrNO4S
• Molecular Weight: 526.45 g/mol
• Exact Mass: 525.06
• IUPAC Name: 5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: CCC(C)N1C(=O)SC(=Cc2cc(OC)c(OCc3cccc4ccccc34)cc2Br)C1=O
• InChI: InChI=1S/C26H24BrNO4S/c1-4-16(2)28-25(29)24(33-26(28)30)13-19-12-22(31-3)23(14-21(19)27)32-15-18-10-7-9-17-8-5-6-11-20(17)18/h5-14,16H,4,15H2,1-3H3
• InChIKey: PVAGRFLERNCGKV-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	7.02
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 5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione (CID 5236452) is 5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione is CCC(C)N1C(=O)SC(=Cc2cc(OC)c(OCc3cccc4ccccc34)cc2Br)C1=O.

What is the InChIKey of 5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione?

The InChIKey is PVAGRFLERNCGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO4S/c1-4-16(2)28-25(29)24(33-26(28)30)13-19-12-22(31-3)23(14-21(19)27)32-15-18-10-7-9-17-8-5-6-11-20(17)18/h5-14,16H,4,15H2,1-3H3.

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

5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 526.45 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5236452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).