3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one

C7H7N3O2S — CID 141276415

IUPAC3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one
SMILESO=C1CC(c2cnc(=S)[nH]c2)NO1
InChIInChI=1S/C7H7N3O2S/c11-6-1-5(10-12-6)4-2-8-7(13)9-3-4/h2-3,5,10H,1H2,(H,8,9,13)
InChIKeyJERSOVUSGZVAPQ-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.63
Rot. Bonds1

About 3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one

3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one (PubChem CID 141276415) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is 3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one.

Molecular Properties

Compound Name3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one
PubChem CID141276415
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one
SMILESO=C1CC(c2cnc(=S)[nH]c2)NO1
InChIInChI=1S/C7H7N3O2S/c11-6-1-5(10-12-6)4-2-8-7(13)9-3-4/h2-3,5,10H,1H2,(H,8,9,13)
InChIKeyJERSOVUSGZVAPQ-UHFFFAOYSA-N
XLogP0.63
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.63
H-Bond Donors ≤ 52
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-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one?
The IUPAC name of 3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one (CID 141276415) is 3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one.
What is the SMILES notation for 3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one?
The canonical SMILES for 3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one is O=C1CC(c2cnc(=S)[nH]c2)NO1.
What is the InChIKey of 3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one?
The InChIKey is JERSOVUSGZVAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c11-6-1-5(10-12-6)4-2-8-7(13)9-3-4/h2-3,5,10H,1H2,(H,8,9,13).
What are the key properties of 3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one?
3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one has a molecular weight of 197.22 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,2-oxazolidin-5-one is sourced from PubChem (CID 141276415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).