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

C27H17Br2NO3S — CID 50871006

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

(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 50871006) has the molecular formula C27H17Br2NO3S and a molecular weight of 595.31 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 50871006
• Molecular Formula: C27H17Br2NO3S
• Molecular Weight: 595.31 g/mol
• Exact Mass: 592.93
• IUPAC Name: (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C27H17Br2NO3S/c28-22-13-17(15-24-26(31)30(27(32)34-24)20-10-2-1-3-11-20)14-23(29)25(22)33-16-19-9-6-8-18-7-4-5-12-21(18)19/h1-15H,16H2/b24-15+
• InChIKey: VZXQRQLNVRJDPO-BUVRLJJBSA-N
• XLogP: 8.18
• 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	595.31
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 50871006) is (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1c1ccccc1.

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

The InChIKey is VZXQRQLNVRJDPO-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H17Br2NO3S/c28-22-13-17(15-24-26(31)30(27(32)34-24)20-10-2-1-3-11-20)14-23(29)25(22)33-16-19-9-6-8-18-7-4-5-12-21(18)19/h1-15H,16H2/b24-15+.

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

(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 595.31 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50871006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).