Ethyl 3-(1,2-thiazol-4-yl)propanoate

C8H11NO2S — CID 68448519

IUPACethyl 3-(1,2-thiazol-4-yl)propanoate
SMILESCCOC(=O)CCC1=CSN=C1
InChIInChI=1S/C8H11NO2S/c1-2-11-8(10)4-3-7-5-9-12-6-7/h5-6H,2-4H2,1H3
InChIKeyHJXHFHUVJCXYGC-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.40
Rot. Bonds5

About Ethyl 3-(1,2-thiazol-4-yl)propanoate

Ethyl 3-(1,2-thiazol-4-yl)propanoate (PubChem CID 68448519) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is ethyl 3-(1,2-thiazol-4-yl)propanoate.

Molecular Properties

Compound NameEthyl 3-(1,2-thiazol-4-yl)propanoate
PubChem CID68448519
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Nameethyl 3-(1,2-thiazol-4-yl)propanoate
SMILESCCOC(=O)CCC1=CSN=C1
InChIInChI=1S/C8H11NO2S/c1-2-11-8(10)4-3-7-5-9-12-6-7/h5-6H,2-4H2,1H3
InChIKeyHJXHFHUVJCXYGC-UHFFFAOYSA-N
XLogP1.40
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity152

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-(1,2-thiazol-4-yl)propanoate?
The IUPAC name of Ethyl 3-(1,2-thiazol-4-yl)propanoate (CID 68448519) is ethyl 3-(1,2-thiazol-4-yl)propanoate.
What is the SMILES notation for Ethyl 3-(1,2-thiazol-4-yl)propanoate?
The canonical SMILES for Ethyl 3-(1,2-thiazol-4-yl)propanoate is CCOC(=O)CCC1=CSN=C1.
What is the InChIKey of Ethyl 3-(1,2-thiazol-4-yl)propanoate?
The InChIKey is HJXHFHUVJCXYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-2-11-8(10)4-3-7-5-9-12-6-7/h5-6H,2-4H2,1H3.
What are the key properties of Ethyl 3-(1,2-thiazol-4-yl)propanoate?
Ethyl 3-(1,2-thiazol-4-yl)propanoate has a molecular weight of 185.25 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-(1,2-thiazol-4-yl)propanoate is sourced from PubChem (CID 68448519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).