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

C9H11NOS — CID 71356711

IUPAC3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
SMILESCC(=O)C(C)=Cc1csc(C)n1
InChIInChI=1S/C9H11NOS/c1-6(7(2)11)4-9-5-12-8(3)10-9/h4-5H,1-3H3
InChIKeyUTCIZANXNOHRHG-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.44
Rot. Bonds2

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

3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one (PubChem CID 71356711) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
PubChem CID71356711
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
SMILESCC(=O)C(C)=Cc1csc(C)n1
InChIInChI=1S/C9H11NOS/c1-6(7(2)11)4-9-5-12-8(3)10-9/h4-5H,1-3H3
InChIKeyUTCIZANXNOHRHG-UHFFFAOYSA-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'}

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Related Compounds

(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 91864729
4-[(Z)-2-bromoprop-1-enyl]-2-methyl-1,3-thiazole
CID 177461796
2-methyl-4-(2-methylbut-1-enyl)-1,3-thiazole
CID 74067620
2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
CID 57124336
(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
N-[(2-methyl-1,3-thiazol-4-yl)methylidene]hydroxylamine
CID 76872323
(Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid
CID 43343998
ethyl (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 69362897
(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-ol
CID 22244458
4-(3-bromoprop-1-enyl)-2-methyl-1,3-thiazole
CID 79322364
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one
CID 101057774

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one?
The IUPAC name of 3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one (CID 71356711) is 3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one.
What is the SMILES notation for 3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one?
The canonical SMILES for 3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one is CC(=O)C(C)=Cc1csc(C)n1.
What is the InChIKey of 3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one?
The InChIKey is UTCIZANXNOHRHG-UHFFFAOYSA-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.
What are the key properties of 3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one?
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 3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one is sourced from PubChem (CID 71356711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).