ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate

C13H21NO2S — CID 59238380

IUPACethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(CCC(C)(C)C)n1
InChIInChI=1S/C13H21NO2S/c1-5-16-12(15)8-10-9-17-11(14-10)6-7-13(2,3)4/h9H,5-8H2,1-4H3
InChIKeyZRQNZPRFEZEDPT-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.23
Rot. Bonds5

About ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate (PubChem CID 59238380) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate
PubChem CID59238380
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Nameethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(CCC(C)(C)C)n1
InChIInChI=1S/C13H21NO2S/c1-5-16-12(15)8-10-9-17-11(14-10)6-7-13(2,3)4/h9H,5-8H2,1-4H3
InChIKeyZRQNZPRFEZEDPT-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate (CID 59238380) is ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(CCC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is ZRQNZPRFEZEDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-16-12(15)8-10-9-17-11(14-10)6-7-13(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate 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 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 59238380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).