1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one

C7H5NOS — CID 105108266

IUPAC1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1scnc1C
InChIInChI=1S/C7H5NOS/c1-3-6(9)7-5(2)8-4-10-7/h1,4H,2H3
InChIKeyMWSAPXYNPFHTTK-UHFFFAOYSA-N
MW151.19 g/mol
LogP1.27
Rot. Bonds1

About 1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one

1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one (PubChem CID 105108266) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one
PubChem CID105108266
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1scnc1C
InChIInChI=1S/C7H5NOS/c1-3-6(9)7-5(2)8-4-10-7/h1,4H,2H3
InChIKeyMWSAPXYNPFHTTK-UHFFFAOYSA-N
XLogP1.27
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one?
The IUPAC name of 1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one (CID 105108266) is 1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one is C#CC(=O)c1scnc1C.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one?
The InChIKey is MWSAPXYNPFHTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c1-3-6(9)7-5(2)8-4-10-7/h1,4H,2H3.
What are the key properties of 1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one?
1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one has a molecular weight of 151.19 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one is sourced from PubChem (CID 105108266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).