ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate

C9H9NO2S — CID 130947147

IUPACethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cc(C)ns1
InChIInChI=1S/C9H9NO2S/c1-3-12-9(11)5-4-8-6-7(2)10-13-8/h6H,3H2,1-2H3
InChIKeyASKIDDWFBWSONG-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.37
Rot. Bonds1

About ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate

ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate (PubChem CID 130947147) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate
PubChem CID130947147
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Nameethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cc(C)ns1
InChIInChI=1S/C9H9NO2S/c1-3-12-9(11)5-4-8-6-7(2)10-13-8/h6H,3H2,1-2H3
InChIKeyASKIDDWFBWSONG-UHFFFAOYSA-N
XLogP1.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.37
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 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate?
The IUPAC name of ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate (CID 130947147) is ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate is CCOC(=O)C#Cc1cc(C)ns1.
What is the InChIKey of ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate?
The InChIKey is ASKIDDWFBWSONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-3-12-9(11)5-4-8-6-7(2)10-13-8/h6H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate?
ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate has a molecular weight of 195.24 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate is sourced from PubChem (CID 130947147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).