ethyl 2-ethynyl-1,3-thiazole-4-carboxylate

C8H7NO2S — CID 59110523

IUPACethyl 2-ethynyl-1,3-thiazole-4-carboxylate
SMILESC#Cc1nc(C(=O)OCC)cs1
InChIInChI=1S/C8H7NO2S/c1-3-7-9-6(5-12-7)8(10)11-4-2/h1,5H,4H2,2H3
InChIKeyJIOZLHWMDRVDOS-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.30
Rot. Bonds2

About ethyl 2-ethynyl-1,3-thiazole-4-carboxylate

ethyl 2-ethynyl-1,3-thiazole-4-carboxylate (PubChem CID 59110523) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is ethyl 2-ethynyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethynyl-1,3-thiazole-4-carboxylate
PubChem CID59110523
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Nameethyl 2-ethynyl-1,3-thiazole-4-carboxylate
SMILESC#Cc1nc(C(=O)OCC)cs1
InChIInChI=1S/C8H7NO2S/c1-3-7-9-6(5-12-7)8(10)11-4-2/h1,5H,4H2,2H3
InChIKeyJIOZLHWMDRVDOS-UHFFFAOYSA-N
XLogP1.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethynyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-ethynyl-1,3-thiazole-4-carboxylate (CID 59110523) is ethyl 2-ethynyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-ethynyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-ethynyl-1,3-thiazole-4-carboxylate is C#Cc1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-ethynyl-1,3-thiazole-4-carboxylate?
The InChIKey is JIOZLHWMDRVDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-3-7-9-6(5-12-7)8(10)11-4-2/h1,5H,4H2,2H3.
What are the key properties of ethyl 2-ethynyl-1,3-thiazole-4-carboxylate?
ethyl 2-ethynyl-1,3-thiazole-4-carboxylate has a molecular weight of 181.22 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethynyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59110523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).