ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate

C11H16N2O3S — CID 14955935

IUPACethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate
SMILESCCOC(=O)CCCc1csc(NC(C)=O)n1
InChIInChI=1S/C11H16N2O3S/c1-3-16-10(15)6-4-5-9-7-17-11(13-9)12-8(2)14/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyBSSANDYDYWUBPR-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.99
Rot. Bonds6

About ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate

ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate (PubChem CID 14955935) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate
PubChem CID14955935
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Nameethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate
SMILESCCOC(=O)CCCc1csc(NC(C)=O)n1
InChIInChI=1S/C11H16N2O3S/c1-3-16-10(15)6-4-5-9-7-17-11(13-9)12-8(2)14/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyBSSANDYDYWUBPR-UHFFFAOYSA-N
XLogP1.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-{[4-(2-Ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino}-5-oxopentanoic acid
CID 2814004
Methyl 4-(2-amino-1,3-thiazol-4-yl)butanoate
CID 21699734
4-(2-Amino-1,3-thiazol-4-yl)butanoic acid
CID 21699743
Ethyl 6-(2-amino-1,3-thiazol-4-yl)hexanoate hydrochloride
CID 155858347
Methyl 4-[2-(2-[2,2,2-trifluoroethyl]guanidino)thiazol-4-yl]butyrate
CID 20202839
2-Amino-4-(8-carboethoxyoctyl) thiazole
CID 129727586
Methyl 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoate
CID 80210636
Methyl 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoate
CID 80218837
Methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate
CID 80280993
4-[2-(4,4,4-Trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655742
4-[2-(3,3,3-Trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656083
4-[2-(2,2,2-Trifluoroethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656087

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate?
The IUPAC name of ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate (CID 14955935) is ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate.
What is the SMILES notation for ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate?
The canonical SMILES for ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate is CCOC(=O)CCCc1csc(NC(C)=O)n1.
What is the InChIKey of ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate?
The InChIKey is BSSANDYDYWUBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-16-10(15)6-4-5-9-7-17-11(13-9)12-8(2)14/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate?
ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate has a molecular weight of 256.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate is sourced from PubChem (CID 14955935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).