ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide

C7H10BrNO2S — CID 57437189

IUPACethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[n+]1ccsc1.[Br-]
InChIInChI=1S/C7H10NO2S.BrH/c1-2-10-7(9)5-8-3-4-11-6-8;/h3-4,6H,2,5H2,1H3;1H/q+1;/p-1
InChIKeyICBHNJQNHYEKEV-UHFFFAOYSA-M
MW252.13 g/mol
LogP-2.40
Rot. Bonds3

About ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide

ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide (PubChem CID 57437189) has the molecular formula C7H10BrNO2S and a molecular weight of 252.13 g/mol. Its IUPAC name is ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide
PubChem CID57437189
Molecular FormulaC7H10BrNO2S
Molecular Weight252.13 g/mol
Exact Mass250.96
IUPAC Nameethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[n+]1ccsc1.[Br-]
InChIInChI=1S/C7H10NO2S.BrH/c1-2-10-7(9)5-8-3-4-11-6-8;/h3-4,6H,2,5H2,1H3;1H/q+1;/p-1
InChIKeyICBHNJQNHYEKEV-UHFFFAOYSA-M
XLogP-2.40
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.13
LogP ≤ 5-2.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,3-thiazol-3-ium-3-carboxylate
CID 13331871
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
ethyl 2-[2-(1-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]acetate
CID 21021978
1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
CID 22734952
diethyl icosanedioate
CID 5058538
ethyl propanoate;1,3-thiazole
CID 174786803
ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide
CID 88784923
diethyl propanedioate;ethane
CID 123991095
ethyl propanoate;methane
CID 161360642
diethyl propanedioate;titanium
CID 174779178
methyl 2-(4-methylpyridin-1-ium-1-yl)acetate
CID 3097456
alumane;ethyl propanoate
CID 174257559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide (CID 57437189) is ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide is CCOC(=O)C[n+]1ccsc1.[Br-].
What is the InChIKey of ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide?
The InChIKey is ICBHNJQNHYEKEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10NO2S.BrH/c1-2-10-7(9)5-8-3-4-11-6-8;/h3-4,6H,2,5H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide?
ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide has a molecular weight of 252.13 g/mol, XLogP of -2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 57437189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).