methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide

C7H10BrNO2S — CID 10198894

IUPACmethyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCOC(=O)C[n+]1csc(C)c1.[Br-]
InChIInChI=1S/C7H10NO2S.BrH/c1-6-3-8(5-11-6)4-7(9)10-2;/h3,5H,4H2,1-2H3;1H/q+1;/p-1
InChIKeyQBJKXUXUPMSXFG-UHFFFAOYSA-M
MW252.13 g/mol
LogP-2.48
Rot. Bonds2

About methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide

methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide (PubChem CID 10198894) has the molecular formula C7H10BrNO2S and a molecular weight of 252.13 g/mol. Its IUPAC name is methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Namemethyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide
PubChem CID10198894
Molecular FormulaC7H10BrNO2S
Molecular Weight252.13 g/mol
Exact Mass250.96
IUPAC Namemethyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCOC(=O)C[n+]1csc(C)c1.[Br-]
InChIInChI=1S/C7H10NO2S.BrH/c1-6-3-8(5-11-6)4-7(9)10-2;/h3,5H,4H2,1-2H3;1H/q+1;/p-1
InChIKeyQBJKXUXUPMSXFG-UHFFFAOYSA-M
XLogP-2.48
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.13
LogP ≤ 5-2.48
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide (CID 10198894) is methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide is COC(=O)C[n+]1csc(C)c1.[Br-].
What is the InChIKey of methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide?
The InChIKey is QBJKXUXUPMSXFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10NO2S.BrH/c1-6-3-8(5-11-6)4-7(9)10-2;/h3,5H,4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide?
methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide has a molecular weight of 252.13 g/mol, XLogP of -2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 10198894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).