1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone

C16H14N2OS — CID 71712877

IUPAC1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C16H14N2OS/c1-12(19)18-10-9-14-15(11-18)20-16(17-14)8-7-13-5-3-2-4-6-13/h2-6H,9-11H2,1H3
InChIKeyVXOTXBBKYYAFNZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.45
Rot. Bonds

About 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone

1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone (PubChem CID 71712877) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
PubChem CID71712877
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C16H14N2OS/c1-12(19)18-10-9-14-15(11-18)20-16(17-14)8-7-13-5-3-2-4-6-13/h2-6H,9-11H2,1H3
InChIKeyVXOTXBBKYYAFNZ-UHFFFAOYSA-N
XLogP2.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone (CID 71712877) is 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1.
What is the InChIKey of 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?
The InChIKey is VXOTXBBKYYAFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-12(19)18-10-9-14-15(11-18)20-16(17-14)8-7-13-5-3-2-4-6-13/h2-6H,9-11H2,1H3.
What are the key properties of 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?
1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone has a molecular weight of 282.37 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71712877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).