6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione

C16H23NO3S — CID 54482076

IUPAC6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione
SMILESCC(C)c1nc(CCC2(C(C)C)CC(=O)CC(=O)O2)cs1
InChIInChI=1S/C16H23NO3S/c1-10(2)15-17-12(9-21-15)5-6-16(11(3)4)8-13(18)7-14(19)20-16/h9-11H,5-8H2,1-4H3
InChIKeyXPRVHQDLDGVZKQ-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.50
Rot. Bonds5

About 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione

6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione (PubChem CID 54482076) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione
PubChem CID54482076
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione
SMILESCC(C)c1nc(CCC2(C(C)C)CC(=O)CC(=O)O2)cs1
InChIInChI=1S/C16H23NO3S/c1-10(2)15-17-12(9-21-15)5-6-16(11(3)4)8-13(18)7-14(19)20-16/h9-11H,5-8H2,1-4H3
InChIKeyXPRVHQDLDGVZKQ-UHFFFAOYSA-N
XLogP3.50
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione 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 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione (CID 54482076) is 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione is CC(C)c1nc(CCC2(C(C)C)CC(=O)CC(=O)O2)cs1.
What is the InChIKey of 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione?
The InChIKey is XPRVHQDLDGVZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-10(2)15-17-12(9-21-15)5-6-16(11(3)4)8-13(18)7-14(19)20-16/h9-11H,5-8H2,1-4H3.
What are the key properties of 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione?
6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione has a molecular weight of 309.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 54482076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).