ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate

C13H21NO2S — CID 103485384

IUPACethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(CC(C)(C)C)n1
InChIInChI=1S/C13H21NO2S/c1-5-16-12(15)7-6-10-9-17-11(14-10)8-13(2,3)4/h9H,5-8H2,1-4H3
InChIKeyKBHALDMOWLTKQY-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.23
Rot. Bonds5

About ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 103485384) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
PubChem CID103485384
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Nameethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(CC(C)(C)C)n1
InChIInChI=1S/C13H21NO2S/c1-5-16-12(15)7-6-10-9-17-11(14-10)8-13(2,3)4/h9H,5-8H2,1-4H3
InChIKeyKBHALDMOWLTKQY-UHFFFAOYSA-N
XLogP3.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485574
ethyl 3-[2-(2-ethoxypropan-2-yl)-1,3-thiazol-4-yl]propanoate
CID 103485371
ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 103485505
ethyl 3-[2-[methyl(2-methylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103487703
ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 103486000
ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485381
ethyl 3-[2-[(4-methyl-2-oxo-1-pyridinyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 84566781
ethyl 3-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485447
ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485969
ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 103485341
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
ethyl 3-[2-[ethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486127

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate (CID 103485384) is ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(CC(C)(C)C)n1.
What is the InChIKey of ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is KBHALDMOWLTKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-16-12(15)7-6-10-9-17-11(14-10)8-13(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 255.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103485384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).