6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione

C14H19NO3S — CID 54469199

IUPAC6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cnc(CCC2(C(C)C)CC(=O)CC(=O)O2)s1
InChIInChI=1S/C14H19NO3S/c1-9(2)14(7-11(16)6-13(17)18-14)5-4-12-15-8-10(3)19-12/h8-9H,4-7H2,1-3H3
InChIKeyXHCIKJYQIAEMIJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.69
Rot. Bonds4

About 6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione

6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54469199) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID54469199
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cnc(CCC2(C(C)C)CC(=O)CC(=O)O2)s1
InChIInChI=1S/C14H19NO3S/c1-9(2)14(7-11(16)6-13(17)18-14)5-4-12-15-8-10(3)19-12/h8-9H,4-7H2,1-3H3
InChIKeyXHCIKJYQIAEMIJ-UHFFFAOYSA-N
XLogP2.69
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-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-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 54469199) is 6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione is Cc1cnc(CCC2(C(C)C)CC(=O)CC(=O)O2)s1.
What is the InChIKey of 6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is XHCIKJYQIAEMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(2)14(7-11(16)6-13(17)18-14)5-4-12-15-8-10(3)19-12/h8-9H,4-7H2,1-3H3.
What are the key properties of 6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 281.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54469199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).