1-(1,3-thiazol-2-yl)non-2-ynyl acetate

C14H19NO2S — CID 102575380

IUPAC1-(1,3-thiazol-2-yl)non-2-ynyl acetate
SMILESCCCCCCC#CC(OC(C)=O)c1nccs1
InChIInChI=1S/C14H19NO2S/c1-3-4-5-6-7-8-9-13(17-12(2)16)14-15-10-11-18-14/h10-11,13H,3-7H2,1-2H3
InChIKeyWPUOPJVQGKWYOA-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.72
Rot. Bonds6

About 1-(1,3-thiazol-2-yl)non-2-ynyl acetate

1-(1,3-thiazol-2-yl)non-2-ynyl acetate (PubChem CID 102575380) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)non-2-ynyl acetate.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)non-2-ynyl acetate
PubChem CID102575380
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-(1,3-thiazol-2-yl)non-2-ynyl acetate
SMILESCCCCCCC#CC(OC(C)=O)c1nccs1
InChIInChI=1S/C14H19NO2S/c1-3-4-5-6-7-8-9-13(17-12(2)16)14-15-10-11-18-14/h10-11,13H,3-7H2,1-2H3
InChIKeyWPUOPJVQGKWYOA-UHFFFAOYSA-N
XLogP3.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,3-thiazol-2-yl)non-2-ynyl acetate 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 1-(1,3-thiazol-2-yl)non-2-ynyl acetate?
The IUPAC name of 1-(1,3-thiazol-2-yl)non-2-ynyl acetate (CID 102575380) is 1-(1,3-thiazol-2-yl)non-2-ynyl acetate.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)non-2-ynyl acetate?
The canonical SMILES for 1-(1,3-thiazol-2-yl)non-2-ynyl acetate is CCCCCCC#CC(OC(C)=O)c1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)non-2-ynyl acetate?
The InChIKey is WPUOPJVQGKWYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-3-4-5-6-7-8-9-13(17-12(2)16)14-15-10-11-18-14/h10-11,13H,3-7H2,1-2H3.
What are the key properties of 1-(1,3-thiazol-2-yl)non-2-ynyl acetate?
1-(1,3-thiazol-2-yl)non-2-ynyl acetate has a molecular weight of 265.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)non-2-ynyl acetate is sourced from PubChem (CID 102575380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).