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

C8H9NO2S — CID 69229246

IUPAC4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one
SMILESCOc1ncc(C=CC(C)=O)s1
InChIInChI=1S/C8H9NO2S/c1-6(10)3-4-7-5-9-8(11-2)12-7/h3-5H,1-2H3
InChIKeyOJKJWGAKFSAJLQ-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.75
Rot. Bonds3

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

4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one (PubChem CID 69229246) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one
PubChem CID69229246
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one
SMILESCOc1ncc(C=CC(C)=O)s1
InChIInChI=1S/C8H9NO2S/c1-6(10)3-4-7-5-9-8(11-2)12-7/h3-5H,1-2H3
InChIKeyOJKJWGAKFSAJLQ-UHFFFAOYSA-N
XLogP1.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-1,3-thiazol-5-yl)but-3-en-2-one?
The IUPAC name of 4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one (CID 69229246) is 4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one.
What is the SMILES notation for 4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one?
The canonical SMILES for 4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one is COc1ncc(C=CC(C)=O)s1.
What is the InChIKey of 4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one?
The InChIKey is OJKJWGAKFSAJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-6(10)3-4-7-5-9-8(11-2)12-7/h3-5H,1-2H3.
What are the key properties of 4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one?
4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one has a molecular weight of 183.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-1,3-thiazol-5-yl)but-3-en-2-one is sourced from PubChem (CID 69229246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).