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

C7H7NOS — CID 103453622

IUPAC1-(1,3-thiazol-2-yl)but-3-en-2-one
SMILESC=CC(=O)Cc1nccs1
InChIInChI=1S/C7H7NOS/c1-2-6(9)5-7-8-3-4-10-7/h2-4H,1,5H2
InChIKeyGNBSFOWTQDAEJE-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.44
Rot. Bonds3

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

1-(1,3-thiazol-2-yl)but-3-en-2-one (PubChem CID 103453622) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)but-3-en-2-one
PubChem CID103453622
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name1-(1,3-thiazol-2-yl)but-3-en-2-one
SMILESC=CC(=O)Cc1nccs1
InChIInChI=1S/C7H7NOS/c1-2-6(9)5-7-8-3-4-10-7/h2-4H,1,5H2
InChIKeyGNBSFOWTQDAEJE-UHFFFAOYSA-N
XLogP1.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.44
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

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4-methoxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103023379
1-phenyl-2-(1,3-thiazol-2-yl)ethanone;hydrobromide
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1,1,1-trifluoro-4-(1,3-thiazol-2-yl)butane-2,3-dione;hydrate
CID 154703079
3-ethyl-3-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103447076
1-(4-methyl-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone
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1-(3-aminocyclopentyl)-2-(1,3-thiazol-2-yl)ethanone
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6,6-dimethyl-1-(1,3-thiazol-2-yl)heptane-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)but-3-en-2-one?
The IUPAC name of 1-(1,3-thiazol-2-yl)but-3-en-2-one (CID 103453622) is 1-(1,3-thiazol-2-yl)but-3-en-2-one.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)but-3-en-2-one?
The canonical SMILES for 1-(1,3-thiazol-2-yl)but-3-en-2-one is C=CC(=O)Cc1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)but-3-en-2-one?
The InChIKey is GNBSFOWTQDAEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c1-2-6(9)5-7-8-3-4-10-7/h2-4H,1,5H2.
What are the key properties of 1-(1,3-thiazol-2-yl)but-3-en-2-one?
1-(1,3-thiazol-2-yl)but-3-en-2-one has a molecular weight of 153.21 g/mol, XLogP of 1.44, 3 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)but-3-en-2-one is sourced from PubChem (CID 103453622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).