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

C11H9N3O2S2 — CID 2933339

IUPAC3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIInChI=1S/C11H9N3O2S2/c1-16-6-2-3-7-8(4-6)18-11(13-7)14-9(15)5-12-10(14)17/h2-4H,5H2,1H3,(H,12,17)
InChIKeyAXQUWWNYXSEOGU-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.53
Rot. Bonds2

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

3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 2933339) has the molecular formula C11H9N3O2S2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID2933339
Molecular FormulaC11H9N3O2S2
Molecular Weight279.35 g/mol
Exact Mass279.01
IUPAC Name3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIInChI=1S/C11H9N3O2S2/c1-16-6-2-3-7-8(4-6)18-11(13-7)14-9(15)5-12-10(14)17/h2-4H,5H2,1H3,(H,12,17)
InChIKeyAXQUWWNYXSEOGU-UHFFFAOYSA-N
XLogP1.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.53
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-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one (CID 2933339) is 3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one is COc1ccc2nc(N3C(=O)CNC3=S)sc2c1.
What is the InChIKey of 3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is AXQUWWNYXSEOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S2/c1-16-6-2-3-7-8(4-6)18-11(13-7)14-9(15)5-12-10(14)17/h2-4H,5H2,1H3,(H,12,17).
What are the key properties of 3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 279.35 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2933339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).