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

C9H11NOS — CID 114473677

IUPAC4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1cncs1
InChIInChI=1S/C9H11NOS/c1-7(2)3-4-8(11)9-5-10-6-12-9/h5-6H,1,3-4H2,2H3
InChIKeyWCTYUAVQXJYFSD-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.68
Rot. Bonds4

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

4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one (PubChem CID 114473677) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one
PubChem CID114473677
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1cncs1
InChIInChI=1S/C9H11NOS/c1-7(2)3-4-8(11)9-5-10-6-12-9/h5-6H,1,3-4H2,2H3
InChIKeyWCTYUAVQXJYFSD-UHFFFAOYSA-N
XLogP2.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-thiazol-5-yl)propan-1-one
CID 54522425
4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one
CID 114854166
1,2-bis(1,3-thiazol-5-yl)ethanone
CID 112642435
lithium 1,3-thiazole-5-carboxylate
CID 67211399
1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one
CID 115802878
5-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,3-thiazole
CID 155706862
N'-(1,3-thiazole-5-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 139226744
1,3-thiazole-5-carboxamide;hydrobromide
CID 164945589
5-[(E)-but-2-en-2-yl]-1,3-thiazole
CID 144852945
N,4-dimethyl-1-(1,3-thiazol-5-yl)pent-4-en-1-amine
CID 114475544
2-(3-bromo-2,6-difluorophenyl)-1-(1,3-thiazol-5-yl)ethanone
CID 106266192
N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 110848299

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one?
The IUPAC name of 4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one (CID 114473677) is 4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one.
What is the SMILES notation for 4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one?
The canonical SMILES for 4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one is C=C(C)CCC(=O)c1cncs1.
What is the InChIKey of 4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one?
The InChIKey is WCTYUAVQXJYFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7(2)3-4-8(11)9-5-10-6-12-9/h5-6H,1,3-4H2,2H3.
What are the key properties of 4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one?
4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one has a molecular weight of 181.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one is sourced from PubChem (CID 114473677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).