ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide

C17H20BrN3O4S — CID 11744049

IUPACethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide
SMILESCCOC(=O)Cc1csc(N)[n+]1CC(=O)c1ccc(NC(C)=O)cc1.[Br-]
InChIInChI=1S/C17H19N3O4S.BrH/c1-3-24-16(23)8-14-10-25-17(18)20(14)9-15(22)12-4-6-13(7-5-12)19-11(2)21;/h4-7,10,18H,3,8-9H2,1-2H3,(H,19,21,22);1H
InChIKeyXIRYGBVEEAFSFV-UHFFFAOYSA-N
MW442.34 g/mol
LogP-1.43
Rot. Bonds7

About ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide

ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide (PubChem CID 11744049) has the molecular formula C17H20BrN3O4S and a molecular weight of 442.34 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide
PubChem CID11744049
Molecular FormulaC17H20BrN3O4S
Molecular Weight442.34 g/mol
Exact Mass441.04
IUPAC Nameethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide
SMILESCCOC(=O)Cc1csc(N)[n+]1CC(=O)c1ccc(NC(C)=O)cc1.[Br-]
InChIInChI=1S/C17H19N3O4S.BrH/c1-3-24-16(23)8-14-10-25-17(18)20(14)9-15(22)12-4-6-13(7-5-12)19-11(2)21;/h4-7,10,18H,3,8-9H2,1-2H3,(H,19,21,22);1H
InChIKeyXIRYGBVEEAFSFV-UHFFFAOYSA-N
XLogP-1.43
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid
CID 158553917
N-[4-(2-pyridin-1-ium-1-ylacetyl)phenyl]acetamide iodide
CID 17384153
N-[4-(3-aminopropanoyl)phenyl]acetamide
CID 82341482
N-[4-[2-(4-ethoxyphenoxy)acetyl]phenyl]acetamide
CID 2560779
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
[2-(4-acetamidophenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708822
ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate
CID 174312995
ethyl 2-[2-[2-oxo-2-[4-(2-oxopropyl)phenyl]ethyl]-1,3-thiazol-4-yl]acetate
CID 147288779
N-[4-[2-(4-chlorophenyl)acetyl]phenyl]acetamide
CID 43337926
(4-propanoylphenyl) 2-(4-acetamidophenyl)acetate
CID 27844669

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide?
The IUPAC name of ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide (CID 11744049) is ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide?
The canonical SMILES for ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide is CCOC(=O)Cc1csc(N)[n+]1CC(=O)c1ccc(NC(C)=O)cc1.[Br-].
What is the InChIKey of ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide?
The InChIKey is XIRYGBVEEAFSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S.BrH/c1-3-24-16(23)8-14-10-25-17(18)20(14)9-15(22)12-4-6-13(7-5-12)19-11(2)21;/h4-7,10,18H,3,8-9H2,1-2H3,(H,19,21,22);1H.
What are the key properties of ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide?
ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide has a molecular weight of 442.34 g/mol, XLogP of -1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(4-acetamidophenyl)-2-oxoethyl]-2-amino-1,3-thiazol-3-ium-4-yl]acetate bromide is sourced from PubChem (CID 11744049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).