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

C8H9NOS — CID 54191430

IUPAC4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cnc(C)s1
InChIInChI=1S/C8H9NOS/c1-6(10)3-4-8-5-9-7(2)11-8/h3-5H,1-2H3
InChIKeyPIUJSEUVOAZMKL-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.05
Rot. Bonds2

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

4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one (PubChem CID 54191430) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one
PubChem CID54191430
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cnc(C)s1
InChIInChI=1S/C8H9NOS/c1-6(10)3-4-8-5-9-7(2)11-8/h3-5H,1-2H3
InChIKeyPIUJSEUVOAZMKL-UHFFFAOYSA-N
XLogP2.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.05
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-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one?
The IUPAC name of 4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one (CID 54191430) is 4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one.
What is the SMILES notation for 4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one?
The canonical SMILES for 4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one is CC(=O)C=Cc1cnc(C)s1.
What is the InChIKey of 4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one?
The InChIKey is PIUJSEUVOAZMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-6(10)3-4-8-5-9-7(2)11-8/h3-5H,1-2H3.
What are the key properties of 4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one?
4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one has a molecular weight of 167.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one is sourced from PubChem (CID 54191430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).