but-3-enyl 1,3-thiazole-2-carboxylate

C8H9NO2S — CID 163297677

IUPACbut-3-enyl 1,3-thiazole-2-carboxylate
SMILESC=CCCOC(=O)c1nccs1
InChIInChI=1S/C8H9NO2S/c1-2-3-5-11-8(10)7-9-4-6-12-7/h2,4,6H,1,3,5H2
InChIKeyXYLDFGLIXFRIEH-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.88
Rot. Bonds4

About but-3-enyl 1,3-thiazole-2-carboxylate

but-3-enyl 1,3-thiazole-2-carboxylate (PubChem CID 163297677) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is but-3-enyl 1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namebut-3-enyl 1,3-thiazole-2-carboxylate
PubChem CID163297677
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Namebut-3-enyl 1,3-thiazole-2-carboxylate
SMILESC=CCCOC(=O)c1nccs1
InChIInChI=1S/C8H9NO2S/c1-2-3-5-11-8(10)7-9-4-6-12-7/h2,4,6H,1,3,5H2
InChIKeyXYLDFGLIXFRIEH-UHFFFAOYSA-N
XLogP1.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl thiazole-2-carboxylate
CID 7567660
Ethyl 1,3-thiazole-2-carboxylate
CID 13032471
4-Fluoropentyl 1,3-thiazole-2-carboxylate
CID 138725559
[(4R)-4-fluoropentyl] 1,3-thiazole-2-carboxylate
CID 138725766
1,3-Thiazol-2-ylmethyl acetate
CID 15111491
Boc thiazole
CID 18962487
2-Oxoethyl 1,3-thiazole-2-carboxylate
CID 57107859
2-Methylpropyl 1,3-thiazole-2-carboxylate
CID 57129566
Ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate
CID 57437190
1,3-Thiazol-2-ylmethyl 2,2-dimethylpropanoate
CID 68640764
Propyl 1,3-thiazole-2-carboxylate
CID 90688939
Propan-2-yl 1,3-thiazole-2-carboxylate
CID 90973112

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 1,3-thiazole-2-carboxylate?
The IUPAC name of but-3-enyl 1,3-thiazole-2-carboxylate (CID 163297677) is but-3-enyl 1,3-thiazole-2-carboxylate.
What is the SMILES notation for but-3-enyl 1,3-thiazole-2-carboxylate?
The canonical SMILES for but-3-enyl 1,3-thiazole-2-carboxylate is C=CCCOC(=O)c1nccs1.
What is the InChIKey of but-3-enyl 1,3-thiazole-2-carboxylate?
The InChIKey is XYLDFGLIXFRIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-3-5-11-8(10)7-9-4-6-12-7/h2,4,6H,1,3,5H2.
What are the key properties of but-3-enyl 1,3-thiazole-2-carboxylate?
but-3-enyl 1,3-thiazole-2-carboxylate has a molecular weight of 183.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 1,3-thiazole-2-carboxylate is sourced from PubChem (CID 163297677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).