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

C9H11NOS — CID 22082388

IUPAC(E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C9H11NOS/c1-6(7(2)11)4-9-5-12-8(3)10-9/h4-5H,1-3H3/b6-4+
InChIKeyUTCIZANXNOHRHG-GQCTYLIASA-N
MW181.26 g/mol
LogP2.44
Rot. Bonds2

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

(E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one (PubChem CID 22082388) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is (E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
PubChem CID22082388
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name(E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C9H11NOS/c1-6(7(2)11)4-9-5-12-8(3)10-9/h4-5H,1-3H3/b6-4+
InChIKeyUTCIZANXNOHRHG-GQCTYLIASA-N
XLogP2.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one?
The IUPAC name of (E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one (CID 22082388) is (E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one?
The canonical SMILES for (E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one is CC(=O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one?
The InChIKey is UTCIZANXNOHRHG-GQCTYLIASA-N. The full InChI is InChI=1S/C9H11NOS/c1-6(7(2)11)4-9-5-12-8(3)10-9/h4-5H,1-3H3/b6-4+.
What are the key properties of (E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one?
(E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one has a molecular weight of 181.26 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one is sourced from PubChem (CID 22082388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).