methyl 3-(1,3-thiazol-2-yl)propanoate

C7H9NO2S — CID 66645426

IUPACmethyl 3-(1,3-thiazol-2-yl)propanoate
SMILESCOC(=O)CCc1nccs1
InChIInChI=1S/C7H9NO2S/c1-10-7(9)3-2-6-8-4-5-11-6/h4-5H,2-3H2,1H3
InChIKeyAVNCJMDYHUIEOS-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.25
Rot. Bonds3

About methyl 3-(1,3-thiazol-2-yl)propanoate

methyl 3-(1,3-thiazol-2-yl)propanoate (PubChem CID 66645426) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is methyl 3-(1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-thiazol-2-yl)propanoate
PubChem CID66645426
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Namemethyl 3-(1,3-thiazol-2-yl)propanoate
SMILESCOC(=O)CCc1nccs1
InChIInChI=1S/C7H9NO2S/c1-10-7(9)3-2-6-8-4-5-11-6/h4-5H,2-3H2,1H3
InChIKeyAVNCJMDYHUIEOS-UHFFFAOYSA-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 ≤ 500171.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(1,3-thiazol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-thiazol-2-yl)propanoate?
The IUPAC name of methyl 3-(1,3-thiazol-2-yl)propanoate (CID 66645426) is methyl 3-(1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1,3-thiazol-2-yl)propanoate?
The canonical SMILES for methyl 3-(1,3-thiazol-2-yl)propanoate is COC(=O)CCc1nccs1.
What is the InChIKey of methyl 3-(1,3-thiazol-2-yl)propanoate?
The InChIKey is AVNCJMDYHUIEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-10-7(9)3-2-6-8-4-5-11-6/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-(1,3-thiazol-2-yl)propanoate?
methyl 3-(1,3-thiazol-2-yl)propanoate has a molecular weight of 171.22 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 methyl 3-(1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 66645426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).