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

C12H11N3O2S2 — CID 948969

IUPAC3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIInChI=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)
InChIKeyUBRZHSMBWICOPJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.92
Rot. Bonds3

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 Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID948969
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIInChI=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)
InChIKeyUBRZHSMBWICOPJ-UHFFFAOYSA-N
XLogP1.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).