ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate

C10H15NO2S — CID 79824300

IUPACethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate
SMILESCCOC(=O)C(C)(C)Cc1nccs1
InChIInChI=1S/C10H15NO2S/c1-4-13-9(12)10(2,3)7-8-11-5-6-14-8/h5-6H,4,7H2,1-3H3
InChIKeyROSGHYFXAUHDSC-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.27
Rot. Bonds4

About ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate

ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate (PubChem CID 79824300) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate
PubChem CID79824300
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Nameethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate
SMILESCCOC(=O)C(C)(C)Cc1nccs1
InChIInChI=1S/C10H15NO2S/c1-4-13-9(12)10(2,3)7-8-11-5-6-14-8/h5-6H,4,7H2,1-3H3
InChIKeyROSGHYFXAUHDSC-UHFFFAOYSA-N
XLogP2.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate (CID 79824300) is ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate is CCOC(=O)C(C)(C)Cc1nccs1.
What is the InChIKey of ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate?
The InChIKey is ROSGHYFXAUHDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-4-13-9(12)10(2,3)7-8-11-5-6-14-8/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate?
ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate has a molecular weight of 213.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-(1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 79824300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).