3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one

C13H19NO2S — CID 106468815

IUPAC3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one
SMILESCC(C)(C)c1csc(CC2COCCC2=O)n1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)11-8-17-12(14-11)6-9-7-16-5-4-10(9)15/h8-9H,4-7H2,1-3H3
InChIKeyKJPQFNYPZQGDAT-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.59
Rot. Bonds2

About 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one

3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one (PubChem CID 106468815) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one
PubChem CID106468815
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one
SMILESCC(C)(C)c1csc(CC2COCCC2=O)n1
InChIInChI=1S/C13H19NO2S/c1-13(2,3)11-8-17-12(14-11)6-9-7-16-5-4-10(9)15/h8-9H,4-7H2,1-3H3
InChIKeyKJPQFNYPZQGDAT-UHFFFAOYSA-N
XLogP2.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one?
The IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one (CID 106468815) is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one?
The canonical SMILES for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one is CC(C)(C)c1csc(CC2COCCC2=O)n1.
What is the InChIKey of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one?
The InChIKey is KJPQFNYPZQGDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,3)11-8-17-12(14-11)6-9-7-16-5-4-10(9)15/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one?
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one has a molecular weight of 253.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]oxan-4-one is sourced from PubChem (CID 106468815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).