1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one

C12H12N2O2S — CID 168709157

IUPAC1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one
SMILESCc1nc2ccc(N3CC(S)CC3=O)cc2o1
InChIInChI=1S/C12H12N2O2S/c1-7-13-10-3-2-8(4-11(10)16-7)14-6-9(17)5-12(14)15/h2-4,9,17H,5-6H2,1H3
InChIKeyYEOVQXBFPWKGFD-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.17
Rot. Bonds1

About 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one

1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709157) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709157
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one
SMILESCc1nc2ccc(N3CC(S)CC3=O)cc2o1
InChIInChI=1S/C12H12N2O2S/c1-7-13-10-3-2-8(4-11(10)16-7)14-6-9(17)5-12(14)15/h2-4,9,17H,5-6H2,1H3
InChIKeyYEOVQXBFPWKGFD-UHFFFAOYSA-N
XLogP2.17
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-1-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidin-2-one
CID 168702768
5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one
CID 82390925
1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709953
1-dibenzofuran-2-yl-4-sulfanylpyrrolidin-2-one
CID 168709956
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710389
1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708808
1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772293
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709894
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 95098992
1-(3-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710578

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one (CID 168709157) is 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one is Cc1nc2ccc(N3CC(S)CC3=O)cc2o1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is YEOVQXBFPWKGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-13-10-3-2-8(4-11(10)16-7)14-6-9(17)5-12(14)15/h2-4,9,17H,5-6H2,1H3.
What are the key properties of 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one?
1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 248.31 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).