2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione

C11H12N2O3S — CID 71861728

IUPAC2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCSC2)C(=O)N1Cc1ccon1
InChIInChI=1S/C11H12N2O3S/c14-9-5-11(2-4-17-7-11)10(15)13(9)6-8-1-3-16-12-8/h1,3H,2,4-7H2
InChIKeyQCRFXBZUDLUBJX-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.06
Rot. Bonds2

About 2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione

2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 71861728) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID71861728
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCSC2)C(=O)N1Cc1ccon1
InChIInChI=1S/C11H12N2O3S/c14-9-5-11(2-4-17-7-11)10(15)13(9)6-8-1-3-16-12-8/h1,3H,2,4-7H2
InChIKeyQCRFXBZUDLUBJX-UHFFFAOYSA-N
XLogP1.06
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione (CID 71861728) is 2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCSC2)C(=O)N1Cc1ccon1.
What is the InChIKey of 2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is QCRFXBZUDLUBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-9-5-11(2-4-17-7-11)10(15)13(9)6-8-1-3-16-12-8/h1,3H,2,4-7H2.
What are the key properties of 2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 252.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 71861728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).