1-(1,3-thiazol-2-yl)prop-2-yn-1-one

C6H3NOS — CID 45121799

IUPAC1-(1,3-thiazol-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1nccs1
InChIInChI=1S/C6H3NOS/c1-2-5(8)6-7-3-4-9-6/h1,3-4H
InChIKeyWGXQDWKDGQZGEG-UHFFFAOYSA-N
MW137.16 g/mol
LogP0.96
Rot. Bonds1

About 1-(1,3-thiazol-2-yl)prop-2-yn-1-one

1-(1,3-thiazol-2-yl)prop-2-yn-1-one (PubChem CID 45121799) has the molecular formula C6H3NOS and a molecular weight of 137.16 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)prop-2-yn-1-one
PubChem CID45121799
Molecular FormulaC6H3NOS
Molecular Weight137.16 g/mol
Exact Mass136.99
IUPAC Name1-(1,3-thiazol-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1nccs1
InChIInChI=1S/C6H3NOS/c1-2-5(8)6-7-3-4-9-6/h1,3-4H
InChIKeyWGXQDWKDGQZGEG-UHFFFAOYSA-N
XLogP0.96
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 520108
2-Propionylthiazole
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2-Bromo-1-(1,3-thiazol-2-yl)ethan-1-one
CID 2795212
1-Thiazol-2-yl-butan-1-one
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2-Amino-1-(1,3-thiazol-2-yl)ethan-1-one hydrochloride
CID 69588562
2-(4,5-Dihydro-1,3-thiazol-2-yl)-1-(1,3-thiazol-2-yl)ethan-1-one
CID 23644661
Ethanone, 2-amino-1-(2-thiazolyl)-
CID 45121815
2-(Trichloroacetyl)thiazole
CID 13032466
Di(2-thiazolyl)methanone
CID 13331906
2-(Prop-2-yn-1-yl)-1,3-thiazole
CID 79827111
1-(1,3-Thiazol-2-yl)prop-2-en-1-one
CID 118245223
2-(Trifluoroacetyl)thiazole
CID 22106684

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)prop-2-yn-1-one?
The IUPAC name of 1-(1,3-thiazol-2-yl)prop-2-yn-1-one (CID 45121799) is 1-(1,3-thiazol-2-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(1,3-thiazol-2-yl)prop-2-yn-1-one is C#CC(=O)c1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)prop-2-yn-1-one?
The InChIKey is WGXQDWKDGQZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NOS/c1-2-5(8)6-7-3-4-9-6/h1,3-4H.
What are the key properties of 1-(1,3-thiazol-2-yl)prop-2-yn-1-one?
1-(1,3-thiazol-2-yl)prop-2-yn-1-one has a molecular weight of 137.16 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)prop-2-yn-1-one is sourced from PubChem (CID 45121799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).