sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide

C6H7BrNNaO2S — CID 45110992

IUPACsodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide
SMILESCc1csc[n+]1CC(=O)[O-].[Br-].[Na+]
InChIInChI=1S/C6H7NO2S.BrH.Na/c1-5-3-10-4-7(5)2-6(8)9;;/h3-4H,2H2,1H3;1H;/q;;+1/p-1
InChIKeyGBFQPXNWBLZVPW-UHFFFAOYSA-M
MW260.09 g/mol
LogP-6.90
Rot. Bonds2

About sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide

sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide (PubChem CID 45110992) has the molecular formula C6H7BrNNaO2S and a molecular weight of 260.09 g/mol. Its IUPAC name is sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide.

Molecular Properties

Compound Namesodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide
PubChem CID45110992
Molecular FormulaC6H7BrNNaO2S
Molecular Weight260.09 g/mol
Exact Mass258.93
IUPAC Namesodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide
SMILESCc1csc[n+]1CC(=O)[O-].[Br-].[Na+]
InChIInChI=1S/C6H7NO2S.BrH.Na/c1-5-3-10-4-7(5)2-6(8)9;;/h3-4H,2H2,1H3;1H;/q;;+1/p-1
InChIKeyGBFQPXNWBLZVPW-UHFFFAOYSA-M
XLogP-6.90
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 5-6.90
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 sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide?
The IUPAC name of sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide (CID 45110992) is sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide.
What is the SMILES notation for sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide?
The canonical SMILES for sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide is Cc1csc[n+]1CC(=O)[O-].[Br-].[Na+].
What is the InChIKey of sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide?
The InChIKey is GBFQPXNWBLZVPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO2S.BrH.Na/c1-5-3-10-4-7(5)2-6(8)9;;/h3-4H,2H2,1H3;1H;/q;;+1/p-1.
What are the key properties of sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide?
sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide has a molecular weight of 260.09 g/mol, XLogP of -6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate;bromide is sourced from PubChem (CID 45110992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).