2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate

C5H6N2O2S — CID 2249315

IUPAC2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate
SMILESNc1scc[n+]1CC(=O)[O-]
InChIInChI=1S/C5H6N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h1-2,6H,3H2,(H,8,9)
InChIKeyUGZFQKKKGOPZMG-UHFFFAOYSA-N
MW158.18 g/mol
LogP-1.63
Rot. Bonds2

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

2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate (PubChem CID 2249315) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate
PubChem CID2249315
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate
SMILESNc1scc[n+]1CC(=O)[O-]
InChIInChI=1S/C5H6N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h1-2,6H,3H2,(H,8,9)
InChIKeyUGZFQKKKGOPZMG-UHFFFAOYSA-N
XLogP-1.63
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-amino-1,3-thiazol-3-ium-3-yl)acetate?
The IUPAC name of 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate (CID 2249315) is 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate?
The canonical SMILES for 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate is Nc1scc[n+]1CC(=O)[O-].
What is the InChIKey of 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate?
The InChIKey is UGZFQKKKGOPZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h1-2,6H,3H2,(H,8,9).
What are the key properties of 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate?
2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate has a molecular weight of 158.18 g/mol, XLogP of -1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 2249315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).