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

C6H7NO2S — CID 72708191

IUPAC2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate
SMILESCc1csc[n+]1CC(=O)[O-]
InChIInChI=1S/C6H7NO2S/c1-5-3-10-4-7(5)2-6(8)9/h3-4H,2H2,1H3
InChIKeyRFPDXMKDCDWESE-UHFFFAOYSA-N
MW157.19 g/mol
LogP-0.91
Rot. Bonds2

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

2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate (PubChem CID 72708191) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate
PubChem CID72708191
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate
SMILESCc1csc[n+]1CC(=O)[O-]
InChIInChI=1S/C6H7NO2S/c1-5-3-10-4-7(5)2-6(8)9/h3-4H,2H2,1H3
InChIKeyRFPDXMKDCDWESE-UHFFFAOYSA-N
XLogP-0.91
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-0.91
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 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate (CID 72708191) is 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate is Cc1csc[n+]1CC(=O)[O-].
What is the InChIKey of 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate?
The InChIKey is RFPDXMKDCDWESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c1-5-3-10-4-7(5)2-6(8)9/h3-4H,2H2,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate?
2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate has a molecular weight of 157.19 g/mol, XLogP of -0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 72708191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).