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

C13H20N2O3S — CID 3145085

IUPACethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CC(C)(C)C)n1
InChIInChI=1S/C13H20N2O3S/c1-5-18-11(17)6-9-8-19-12(14-9)15-10(16)7-13(2,3)4/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyWOXPIAWNKMUGCB-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.62
Rot. Bonds5

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

ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 3145085) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
PubChem CID3145085
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CC(C)(C)C)n1
InChIInChI=1S/C13H20N2O3S/c1-5-18-11(17)6-9-8-19-12(14-9)15-10(16)7-13(2,3)4/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyWOXPIAWNKMUGCB-UHFFFAOYSA-N
XLogP2.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate (CID 3145085) is ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is WOXPIAWNKMUGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-5-18-11(17)6-9-8-19-12(14-9)15-10(16)7-13(2,3)4/h8H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 284.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3145085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).