ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate

C18H21BrN2O4S — CID 3368386

IUPACethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)COc2cc(C)c(Br)c(C)c2C)n1
InChIInChI=1S/C18H21BrN2O4S/c1-5-24-16(23)7-13-9-26-18(20-13)21-15(22)8-25-14-6-10(2)17(19)12(4)11(14)3/h6,9H,5,7-8H2,1-4H3,(H,20,21,22)
InChIKeySZVXDTVNCXEPSJ-UHFFFAOYSA-N
MW441.35 g/mol
LogP3.95
Rot. Bonds7

About ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 3368386) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID3368386
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC Nameethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)COc2cc(C)c(Br)c(C)c2C)n1
InChIInChI=1S/C18H21BrN2O4S/c1-5-24-16(23)7-13-9-26-18(20-13)21-15(22)8-25-14-6-10(2)17(19)12(4)11(14)3/h6,9H,5,7-8H2,1-4H3,(H,20,21,22)
InChIKeySZVXDTVNCXEPSJ-UHFFFAOYSA-N
XLogP3.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2204235
ethyl 2-[2-[[2-(2-propoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18129539
ethyl 2-[2-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 28913234
ethyl 2-[2-[[2-(3-ethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2062144
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate
CID 55490384
ethyl 2-[2-[[2-[2-(1H-imidazol-5-yl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 87315179
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848130
methyl 2-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 38986380
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019287
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 3368386) is ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)COc2cc(C)c(Br)c(C)c2C)n1.
What is the InChIKey of ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is SZVXDTVNCXEPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-5-24-16(23)7-13-9-26-18(20-13)21-15(22)8-25-14-6-10(2)17(19)12(4)11(14)3/h6,9H,5,7-8H2,1-4H3,(H,20,21,22).
What are the key properties of ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 441.35 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3368386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).