1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone

C8H7NOS — CID 142313557

IUPAC1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone
SMILESCC#Cc1nc(C(C)=O)cs1
InChIInChI=1S/C8H7NOS/c1-3-4-8-9-7(5-11-8)6(2)10/h5H,1-2H3
InChIKeyBJTCDZSGSROAMP-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.72
Rot. Bonds1

About 1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone

1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone (PubChem CID 142313557) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone
PubChem CID142313557
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone
SMILESCC#Cc1nc(C(C)=O)cs1
InChIInChI=1S/C8H7NOS/c1-3-4-8-9-7(5-11-8)6(2)10/h5H,1-2H3
InChIKeyBJTCDZSGSROAMP-UHFFFAOYSA-N
XLogP1.72
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.72
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-prop-1-ynyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone (CID 142313557) is 1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone is CC#Cc1nc(C(C)=O)cs1.
What is the InChIKey of 1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is BJTCDZSGSROAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-3-4-8-9-7(5-11-8)6(2)10/h5H,1-2H3.
What are the key properties of 1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone?
1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 165.22 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-1-ynyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 142313557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).