4-(1,3-thiazol-5-yl)but-3-en-2-one

C7H7NOS — CID 69098587

IUPAC4-(1,3-thiazol-5-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cncs1
InChIInChI=1S/C7H7NOS/c1-6(9)2-3-7-4-8-5-10-7/h2-5H,1H3
InChIKeyXGGYYGQCXYCAED-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.75
Rot. Bonds2

About 4-(1,3-thiazol-5-yl)but-3-en-2-one

4-(1,3-thiazol-5-yl)but-3-en-2-one (PubChem CID 69098587) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 4-(1,3-thiazol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1,3-thiazol-5-yl)but-3-en-2-one
PubChem CID69098587
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name4-(1,3-thiazol-5-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cncs1
InChIInChI=1S/C7H7NOS/c1-6(9)2-3-7-4-8-5-10-7/h2-5H,1H3
InChIKeyXGGYYGQCXYCAED-UHFFFAOYSA-N
XLogP1.75
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-5-yl)but-3-en-2-one?
The IUPAC name of 4-(1,3-thiazol-5-yl)but-3-en-2-one (CID 69098587) is 4-(1,3-thiazol-5-yl)but-3-en-2-one.
What is the SMILES notation for 4-(1,3-thiazol-5-yl)but-3-en-2-one?
The canonical SMILES for 4-(1,3-thiazol-5-yl)but-3-en-2-one is CC(=O)C=Cc1cncs1.
What is the InChIKey of 4-(1,3-thiazol-5-yl)but-3-en-2-one?
The InChIKey is XGGYYGQCXYCAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c1-6(9)2-3-7-4-8-5-10-7/h2-5H,1H3.
What are the key properties of 4-(1,3-thiazol-5-yl)but-3-en-2-one?
4-(1,3-thiazol-5-yl)but-3-en-2-one has a molecular weight of 153.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-5-yl)but-3-en-2-one is sourced from PubChem (CID 69098587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).