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

C11H9N3OS2 — CID 896091

IUPAC3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIInChI=1S/C11H9N3OS2/c1-6-2-3-7-8(4-6)17-11(13-7)14-9(15)5-12-10(14)16/h2-4H,5H2,1H3,(H,12,16)
InChIKeyLPWUFYBASCWVCI-UHFFFAOYSA-N
MW263.35 g/mol
LogP1.83
Rot. Bonds1

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

3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 896091) has the molecular formula C11H9N3OS2 and a molecular weight of 263.35 g/mol. Its IUPAC name is 3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID896091
Molecular FormulaC11H9N3OS2
Molecular Weight263.35 g/mol
Exact Mass263.02
IUPAC Name3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIInChI=1S/C11H9N3OS2/c1-6-2-3-7-8(4-6)17-11(13-7)14-9(15)5-12-10(14)16/h2-4H,5H2,1H3,(H,12,16)
InChIKeyLPWUFYBASCWVCI-UHFFFAOYSA-N
XLogP1.83
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one (CID 896091) is 3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one is Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1.
What is the InChIKey of 3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LPWUFYBASCWVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS2/c1-6-2-3-7-8(4-6)17-11(13-7)14-9(15)5-12-10(14)16/h2-4H,5H2,1H3,(H,12,16).
What are the key properties of 3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 263.35 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 896091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).