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

C6H5NOS — CID 118245223

IUPAC1-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1nccs1
InChIInChI=1S/C6H5NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H,1H2
InChIKeyHRFQPNZPZFHEDG-UHFFFAOYSA-N
MW139.18 g/mol
LogP1.51
Rot. Bonds2

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

1-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 118245223) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)prop-2-en-1-one
PubChem CID118245223
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name1-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1nccs1
InChIInChI=1S/C6H5NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H,1H2
InChIKeyHRFQPNZPZFHEDG-UHFFFAOYSA-N
XLogP1.51
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Acetylthiazole
CID 520108
2-Propionylthiazole
CID 65288
2-Bromo-1-(1,3-thiazol-2-yl)ethan-1-one
CID 2795212
2-Butanoyl-thiazole
CID 22291405
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
3-(Dimethylamino)-1-(1,3-thiazol-2-yl)-2-propen-1-one
CID 5714048
3,3-Bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 2740108
Di(2-thiazolyl)methanone
CID 13331906
2-Prop-2-enyl-1,3-thiazole
CID 21658085
1-(1,3-Thiazol-2-yl)prop-2-yn-1-one
CID 45121799

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 118245223) is 1-(1,3-thiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,3-thiazol-2-yl)prop-2-en-1-one is C=CC(=O)c1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The InChIKey is HRFQPNZPZFHEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS/c1-2-5(8)6-7-3-4-9-6/h2-4H,1H2.
What are the key properties of 1-(1,3-thiazol-2-yl)prop-2-en-1-one?
1-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 139.18 g/mol, XLogP of 1.51, 2 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-en-1-one is sourced from PubChem (CID 118245223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).