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

C9H11NOS — CID 54002730

IUPAC4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1sc(C)nc1C
InChIInChI=1S/C9H11NOS/c1-6(11)4-5-9-7(2)10-8(3)12-9/h4-5H,1-3H3
InChIKeyKMTCPALWTDKRDX-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.36
Rot. Bonds2

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

4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one (PubChem CID 54002730) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one
PubChem CID54002730
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1sc(C)nc1C
InChIInChI=1S/C9H11NOS/c1-6(11)4-5-9-7(2)10-8(3)12-9/h4-5H,1-3H3
InChIKeyKMTCPALWTDKRDX-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one?
The IUPAC name of 4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one (CID 54002730) is 4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one.
What is the SMILES notation for 4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one?
The canonical SMILES for 4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one is CC(=O)C=Cc1sc(C)nc1C.
What is the InChIKey of 4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one?
The InChIKey is KMTCPALWTDKRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-6(11)4-5-9-7(2)10-8(3)12-9/h4-5H,1-3H3.
What are the key properties of 4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one?
4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one has a molecular weight of 181.26 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-1,3-thiazol-5-yl)but-3-en-2-one is sourced from PubChem (CID 54002730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).