(5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H16BrNO2S2 — CID 50871810

About (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50871810) has the molecular formula C22H16BrNO2S2 and a molecular weight of 470.41 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50871810
• Molecular Formula: C22H16BrNO2S2
• Molecular Weight: 470.41 g/mol
• Exact Mass: 468.98
• IUPAC Name: (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2cccc3ccccc23)SC1=S
• InChI: InChI=1S/C22H16BrNO2S2/c1-24-21(25)20(28-22(24)27)12-16-11-17(23)9-10-19(16)26-13-15-7-4-6-14-5-2-3-8-18(14)15/h2-12H,13H2,1H3/b20-12+
• InChIKey: AGNDZKAUBUMYNV-UDWIEESQSA-N
• XLogP: 6.01
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.41
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50871810) is (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2cccc3ccccc23)SC1=S.

What is the InChIKey of (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AGNDZKAUBUMYNV-UDWIEESQSA-N. The full InChI is InChI=1S/C22H16BrNO2S2/c1-24-21(25)20(28-22(24)27)12-16-11-17(23)9-10-19(16)26-13-15-7-4-6-14-5-2-3-8-18(14)15/h2-12H,13H2,1H3/b20-12+.

What are the key properties of (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 470.41 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50871810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).