ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate

C9H9NO2S — CID 142313585

IUPACethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
SMILESCC#Cc1nc(C(=O)OCC)cs1
InChIInChI=1S/C9H9NO2S/c1-3-5-8-10-7(6-13-8)9(11)12-4-2/h6H,4H2,1-2H3
InChIKeyJAZVDSUGBQYERM-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.69
Rot. Bonds2

About ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate

ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate (PubChem CID 142313585) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
PubChem CID142313585
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Nameethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
SMILESCC#Cc1nc(C(=O)OCC)cs1
InChIInChI=1S/C9H9NO2S/c1-3-5-8-10-7(6-13-8)9(11)12-4-2/h6H,4H2,1-2H3
InChIKeyJAZVDSUGBQYERM-UHFFFAOYSA-N
XLogP1.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.69
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-prop-1-ynyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate (CID 142313585) is ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate is CC#Cc1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate?
The InChIKey is JAZVDSUGBQYERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-3-5-8-10-7(6-13-8)9(11)12-4-2/h6H,4H2,1-2H3.
What are the key properties of ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate?
ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate has a molecular weight of 195.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142313585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).