ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate

C7H9NO2S — CID 54168701

IUPACethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate
SMILES[2H]c1csc(CC(=O)OCC)n1
InChIInChI=1S/C7H9NO2S/c1-2-10-7(9)5-6-8-3-4-11-6/h3-4H,2,5H2,1H3/i3D
InChIKeyOTMKLBXQEYBHJE-WFVSFCRTSA-N
MW172.23 g/mol
LogP1.25
Rot. Bonds3

About ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate

ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate (PubChem CID 54168701) has the molecular formula C7H9NO2S and a molecular weight of 172.23 g/mol. Its IUPAC name is ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate
PubChem CID54168701
Molecular FormulaC7H9NO2S
Molecular Weight172.23 g/mol
Exact Mass172.04
IUPAC Nameethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate
SMILES[2H]c1csc(CC(=O)OCC)n1
InChIInChI=1S/C7H9NO2S/c1-2-10-7(9)5-6-8-3-4-11-6/h3-4H,2,5H2,1H3/i3D
InChIKeyOTMKLBXQEYBHJE-WFVSFCRTSA-N
XLogP1.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate (CID 54168701) is ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate is [2H]c1csc(CC(=O)OCC)n1.
What is the InChIKey of ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate?
The InChIKey is OTMKLBXQEYBHJE-WFVSFCRTSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-2-10-7(9)5-6-8-3-4-11-6/h3-4H,2,5H2,1H3/i3D.
What are the key properties of ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate?
ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate has a molecular weight of 172.23 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-deuterio-1,3-thiazol-2-yl)acetate is sourced from PubChem (CID 54168701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).