3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one

C11H13NO3S — CID 103343662

IUPAC3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one
SMILESCC(=O)C1(Cc2csc(C)n2)CCOC1=O
InChIInChI=1S/C11H13NO3S/c1-7(13)11(3-4-15-10(11)14)5-9-6-16-8(2)12-9/h6H,3-5H2,1-2H3
InChIKeySGUHWLXUAZQQTH-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.52
Rot. Bonds3

About 3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one

3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one (PubChem CID 103343662) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one
PubChem CID103343662
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one
SMILESCC(=O)C1(Cc2csc(C)n2)CCOC1=O
InChIInChI=1S/C11H13NO3S/c1-7(13)11(3-4-15-10(11)14)5-9-6-16-8(2)12-9/h6H,3-5H2,1-2H3
InChIKeySGUHWLXUAZQQTH-UHFFFAOYSA-N
XLogP1.52
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one?
The IUPAC name of 3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one (CID 103343662) is 3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one?
The canonical SMILES for 3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one is CC(=O)C1(Cc2csc(C)n2)CCOC1=O.
What is the InChIKey of 3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one?
The InChIKey is SGUHWLXUAZQQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7(13)11(3-4-15-10(11)14)5-9-6-16-8(2)12-9/h6H,3-5H2,1-2H3.
What are the key properties of 3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one?
3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one has a molecular weight of 239.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-2-one is sourced from PubChem (CID 103343662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).