ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide

C9H14BrNO2S — CID 15945030

IUPACethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[n+]1c(C)csc1C.[Br-]
InChIInChI=1S/C9H14NO2S.BrH/c1-4-12-9(11)5-10-7(2)6-13-8(10)3;/h6H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyMCJCVALCSWMQOZ-UHFFFAOYSA-M
MW280.19 g/mol
LogP-1.78
Rot. Bonds3

About ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide

ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide (PubChem CID 15945030) has the molecular formula C9H14BrNO2S and a molecular weight of 280.19 g/mol. Its IUPAC name is ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide
PubChem CID15945030
Molecular FormulaC9H14BrNO2S
Molecular Weight280.19 g/mol
Exact Mass278.99
IUPAC Nameethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[n+]1c(C)csc1C.[Br-]
InChIInChI=1S/C9H14NO2S.BrH/c1-4-12-9(11)5-10-7(2)6-13-8(10)3;/h6H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyMCJCVALCSWMQOZ-UHFFFAOYSA-M
XLogP-1.78
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 5-1.78
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 4-methyl-1,3-thiazole-2-carboxylate
CID 567306
Methyl 4-methylthiazole-2-carboxylate
CID 11435075
Sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide
CID 45110992
(4-Methyl-1,3-thiazol-2-yl)methyl acetate
CID 60014994
3-(Ethoxycarbonylmethyl)-2,4-dimethylthiazolium
CID 3321779
2-(4-Methyl-1,3-thiazol-3-ium-3-yl)acetate
CID 72708191
Ethyl 4-(fluoromethyl)thiazole-2-carboxylate
CID 89690299
Methyl 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide
CID 9837876
Methyl 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate
CID 9837877
Ethyl 4-(bromomethyl)-1,3-thiazole-2-carboxylate
CID 19917122
2-(Dimethylamino-methyleneamino)-3-ethoxycarbonylmethyl-4-methyl-thiazol-3-ium bromide
CID 21256488
Ethyl 2-[2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate
CID 21256489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide (CID 15945030) is ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide is CCOC(=O)C[n+]1c(C)csc1C.[Br-].
What is the InChIKey of ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide?
The InChIKey is MCJCVALCSWMQOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14NO2S.BrH/c1-4-12-9(11)5-10-7(2)6-13-8(10)3;/h6H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide?
ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide has a molecular weight of 280.19 g/mol, XLogP of -1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 15945030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).