5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16BrNO3S2 — CID 3825234

About 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3825234) has the molecular formula C19H16BrNO3S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3825234
• Molecular Formula: C19H16BrNO3S2
• Molecular Weight: 450.38 g/mol
• Exact Mass: 448.98
• IUPAC Name: 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)C(=Cc3cc(Br)ccc3OC)SC2=S)cc1
• InChI: InChI=1S/C19H16BrNO3S2/c1-3-24-15-7-5-14(6-8-15)21-18(22)17(26-19(21)25)11-12-10-13(20)4-9-16(12)23-2/h4-11H,3H2,1-2H3
• InChIKey: FPDWRRDHORYKAI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.38
LogP ≤ 5	5.26
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 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3825234) is 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)C(=Cc3cc(Br)ccc3OC)SC2=S)cc1.

What is the InChIKey of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FPDWRRDHORYKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3S2/c1-3-24-15-7-5-14(6-8-15)21-18(22)17(26-19(21)25)11-12-10-13(20)4-9-16(12)23-2/h4-11H,3H2,1-2H3.

What are the key properties of 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.38 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3825234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).