but-2-ynyl 2H-1,3-thiazole-3-carboxylate

C8H9NO2S — CID 141008124

IUPACbut-2-ynyl 2H-1,3-thiazole-3-carboxylate
SMILESCC#CCOC(=O)N1C=CSC1
InChIInChI=1S/C8H9NO2S/c1-2-3-5-11-8(10)9-4-6-12-7-9/h4,6H,5,7H2,1H3
InChIKeySGMCUHYQNYJAHV-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.62
Rot. Bonds1

About but-2-ynyl 2H-1,3-thiazole-3-carboxylate

but-2-ynyl 2H-1,3-thiazole-3-carboxylate (PubChem CID 141008124) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is but-2-ynyl 2H-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 2H-1,3-thiazole-3-carboxylate
PubChem CID141008124
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Namebut-2-ynyl 2H-1,3-thiazole-3-carboxylate
SMILESCC#CCOC(=O)N1C=CSC1
InChIInChI=1S/C8H9NO2S/c1-2-3-5-11-8(10)9-4-6-12-7-9/h4,6H,5,7H2,1H3
InChIKeySGMCUHYQNYJAHV-UHFFFAOYSA-N
XLogP1.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2H-1,3-thiazole-3-carboxylate
CID 53722702
ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate
CID 67377847
ethyl 2-methyl-2H-1,3-thiazole-3-carboxylate
CID 69174231
ethyl 2H-1,3-thiazole-3-carboxylate
CID 70119022
Ethyl 1,4-thiazine-4-carboxylate
CID 70183517
2-methoxyethyl 2H-1,3-thiazole-3-carboxylate
CID 141008097
2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate
CID 141008123
2-(2-methoxyethoxy)ethyl 2H-1,3-thiazole-3-carboxylate
CID 141008136
Propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096501
Butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096503
2-Methylpropyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096506
ethyl 2H-1,3-thiazole-3-carboxylate;hydrochloride
CID 174466202

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 2H-1,3-thiazole-3-carboxylate?
The IUPAC name of but-2-ynyl 2H-1,3-thiazole-3-carboxylate (CID 141008124) is but-2-ynyl 2H-1,3-thiazole-3-carboxylate.
What is the SMILES notation for but-2-ynyl 2H-1,3-thiazole-3-carboxylate?
The canonical SMILES for but-2-ynyl 2H-1,3-thiazole-3-carboxylate is CC#CCOC(=O)N1C=CSC1.
What is the InChIKey of but-2-ynyl 2H-1,3-thiazole-3-carboxylate?
The InChIKey is SGMCUHYQNYJAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-3-5-11-8(10)9-4-6-12-7-9/h4,6H,5,7H2,1H3.
What are the key properties of but-2-ynyl 2H-1,3-thiazole-3-carboxylate?
but-2-ynyl 2H-1,3-thiazole-3-carboxylate has a molecular weight of 183.23 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 2H-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 141008124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).