3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one

C₁₂H₁₁N₃O₂S₂ — CID 948969

About 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one

3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 948969) has the molecular formula C₁₂H₁₁N₃O₂S₂ and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 948969
• Molecular Formula: C₁₂H₁₁N₃O₂S₂
• Molecular Weight: 293.37 g/mol
• Exact Mass: 293.03
• IUPAC Name: 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc2nc(N3C(=O)CNC3=S)sc2c1
• InChI: InChI=1S/C12H11N3O2S2/c1-2-17-7-3-4-8-9(5-7)19-12(14-8)15-10(16)6-13-11(15)18/h3-5H,2,6H2,1H3,(H,13,18)
• InChIKey: UBRZHSMBWICOPJ-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.37
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one (CID 948969) is 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc2nc(N3C(=O)CNC3=S)sc2c1.

What is the InChIKey of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is UBRZHSMBWICOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c1-2-17-7-3-4-8-9(5-7)19-12(14-8)15-10(16)6-13-11(15)18/h3-5H,2,6H2,1H3,(H,13,18).

What are the key properties of 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?

3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 293.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 948969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 948969 — identifiers, structure, computed properties (public domain)

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