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

C7H12BrNO2S — CID 151106593

IUPACethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[NH+]1C=CSC1.[Br-]
InChIInChI=1S/C7H11NO2S.BrH/c1-2-10-7(9)5-8-3-4-11-6-8;/h3-4H,2,5-6H2,1H3;1H
InChIKeyTVGZPSBCHKWAAG-UHFFFAOYSA-N
MW254.15 g/mol
LogP-3.39
Rot. Bonds3

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

ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide (PubChem CID 151106593) has the molecular formula C7H12BrNO2S and a molecular weight of 254.15 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
PubChem CID151106593
Molecular FormulaC7H12BrNO2S
Molecular Weight254.15 g/mol
Exact Mass252.98
IUPAC Nameethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[NH+]1C=CSC1.[Br-]
InChIInChI=1S/C7H11NO2S.BrH/c1-2-10-7(9)5-8-3-4-11-6-8;/h3-4H,2,5-6H2,1H3;1H
InChIKeyTVGZPSBCHKWAAG-UHFFFAOYSA-N
XLogP-3.39
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 5-3.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Delta4-Thiazolin-3-yl-essigsaureathylester
CID 129630105
methyl 2-(2H-1,3-thiazol-3-yl)acetate
CID 21760629
methyl 2-(2-amino-2H-1,3-thiazol-3-yl)acetate
CID 54259179
2-Aminothiazole-2-carboxylic acid methyl ester
CID 66584130
ethyl 2-amino-3H-1,3-thiazole-2-carboxylate
CID 117761333
Ethyl 2,3-dihydro-1,3-thiazole-2-carboxylate
CID 129930533
methyl 2-bromo-3H-1,3-thiazole-2-carboxylate
CID 140555699
ethyl 2-chloro-3H-1,3-thiazole-2-carboxylate
CID 149987059
Ethyl 2-(2-sulfanylidene-1,3-thiazol-3-yl)acetate
CID 151917928
ethyl 2-bromo-3H-1,3-thiazole-2-carboxylate
CID 154310657
methyl 2-(2H-1,3-thiazol-3-yl)acetate;hydrobromide
CID 173084083
2-(2H-1,3-thiazol-3-yl)ethyl acetate
CID 174286434

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide (CID 151106593) is ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide is CCOC(=O)C[NH+]1C=CSC1.[Br-].
What is the InChIKey of ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
The InChIKey is TVGZPSBCHKWAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S.BrH/c1-2-10-7(9)5-8-3-4-11-6-8;/h3-4H,2,5-6H2,1H3;1H.
What are the key properties of ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide has a molecular weight of 254.15 g/mol, XLogP of -3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 151106593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).