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

C13H20N2O3S — CID 787338

IUPACethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(C)(C)CC)n1
InChIInChI=1S/C13H20N2O3S/c1-5-13(3,4)11(17)15-12-14-9(8-19-12)7-10(16)18-6-2/h8H,5-7H2,1-4H3,(H,14,15,17)
InChIKeyQUXYJHBTSXGJMB-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.62
Rot. Bonds6

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

ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 787338) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
PubChem CID787338
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(C)(C)CC)n1
InChIInChI=1S/C13H20N2O3S/c1-5-13(3,4)11(17)15-12-14-9(8-19-12)7-10(16)18-6-2/h8H,5-7H2,1-4H3,(H,14,15,17)
InChIKeyQUXYJHBTSXGJMB-UHFFFAOYSA-N
XLogP2.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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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Related Compounds

4-Thiazoleacetic acid, 2-amino-, ethyl ester
CID 104454
Methyl 2-(2-amino-1,3-thiazol-4-yl)acetate hydrochloride
CID 6602854
Ethyl 2-(2-chloroacetamido)-4-thiazoleacetate
CID 470180
5-{[4-(2-Ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino}-5-oxopentanoic acid
CID 2814004
5-[[4-(2-Ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 2814005
Ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145085
Ethyl [2-(butanoylamino)-1,3-thiazol-4-yl]acetate
CID 2253148
Methyl 2-(2-amino-1,3-thiazol-4-yl)acetate
CID 738059
Ethyl {2-[(2,2-dimethylpropanoyl)amino]-1,3-thiazol-4-yl}acetate
CID 732359
Ethyl 2-[2-[[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 1717182
Ethyl (2-{[(4-ethyl-1-piperazinyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 6464413
4-Thiazoleacetic acid, 2-(dimethylamino)-, ethyl ester
CID 2324658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate (CID 787338) is ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(C)(C)CC)n1.
What is the InChIKey of ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is QUXYJHBTSXGJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-5-13(3,4)11(17)15-12-14-9(8-19-12)7-10(16)18-6-2/h8H,5-7H2,1-4H3,(H,14,15,17).
What are the key properties of ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 284.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 787338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).