(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione

C27H17BrClNO3S — CID 126194356

About (5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126194356) has the molecular formula C27H17BrClNO3S and a molecular weight of 550.86 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126194356
• Molecular Formula: C27H17BrClNO3S
• Molecular Weight: 550.86 g/mol
• Exact Mass: 548.98
• IUPAC Name: (5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H17BrClNO3S/c28-23-14-17(15-25-26(31)30(27(32)34-25)22-10-8-21(29)9-11-22)6-12-24(23)33-16-18-5-7-19-3-1-2-4-20(19)13-18/h1-15H,16H2/b25-15+
• InChIKey: AQJHCNLVNQXAIQ-MFKUBSTISA-N
• XLogP: 8.08
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.86
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126194356) is (5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is AQJHCNLVNQXAIQ-MFKUBSTISA-N. The full InChI is InChI=1S/C27H17BrClNO3S/c28-23-14-17(15-25-26(31)30(27(32)34-25)22-10-8-21(29)9-11-22)6-12-24(23)33-16-18-5-7-19-3-1-2-4-20(19)13-18/h1-15H,16H2/b25-15+.

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

(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 550.86 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126194356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).