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

C10H7N3OS2 — CID 949083

IUPAC3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1c1nc2ccccc2s1
InChIInChI=1S/C10H7N3OS2/c14-8-5-11-9(15)13(8)10-12-6-3-1-2-4-7(6)16-10/h1-4H,5H2,(H,11,15)
InChIKeyFKMKLSCQOTYBTC-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.52
Rot. Bonds1

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

3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 949083) has the molecular formula C10H7N3OS2 and a molecular weight of 249.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID949083
Molecular FormulaC10H7N3OS2
Molecular Weight249.32 g/mol
Exact Mass249.00
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1CNC(=S)N1c1nc2ccccc2s1
InChIInChI=1S/C10H7N3OS2/c14-8-5-11-9(15)13(8)10-12-6-3-1-2-4-7(6)16-10/h1-4H,5H2,(H,11,15)
InChIKeyFKMKLSCQOTYBTC-UHFFFAOYSA-N
XLogP1.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.52
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-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one (CID 949083) is 3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one is O=C1CNC(=S)N1c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FKMKLSCQOTYBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS2/c14-8-5-11-9(15)13(8)10-12-6-3-1-2-4-7(6)16-10/h1-4H,5H2,(H,11,15).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one?
3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 249.32 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 949083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).