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

C28H21NO3S2 — CID 50872144

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

(5E)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872144) has the molecular formula C28H21NO3S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is (5E)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50872144
• Molecular Formula: C28H21NO3S2
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.10
• IUPAC Name: (5E)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cccc(OCc4cccc5ccccc45)c3)SC2=S)cc1
• InChI: InChI=1S/C28H21NO3S2/c1-31-23-14-12-22(13-15-23)29-27(30)26(34-28(29)33)17-19-6-4-10-24(16-19)32-18-21-9-5-8-20-7-2-3-11-25(20)21/h2-17H,18H2,1H3/b26-17+
• InChIKey: ZYIDIPVRACTVNL-YZSQISJMSA-N
• XLogP: 6.83
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872144) is (5E)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3cccc(OCc4cccc5ccccc45)c3)SC2=S)cc1.

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

The InChIKey is ZYIDIPVRACTVNL-YZSQISJMSA-N. The full InChI is InChI=1S/C28H21NO3S2/c1-31-23-14-12-22(13-15-23)29-27(30)26(34-28(29)33)17-19-6-4-10-24(16-19)32-18-21-9-5-8-20-7-2-3-11-25(20)21/h2-17H,18H2,1H3/b26-17+.

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

(5E)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 483.61 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-methoxyphenyl)-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).