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

C6H9N2O2S+ — CID 12905788

IUPACmethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate
SMILESCOC(=O)C[n+]1ccsc1N
InChIInChI=1S/C6H8N2O2S/c1-10-5(9)4-8-2-3-11-6(8)7/h2-3,7H,4H2,1H3/p+1
InChIKeyWJKREBQHDSHCGA-UHFFFAOYSA-O
MW173.22 g/mol
LogP-0.21
Rot. Bonds2

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

methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate (PubChem CID 12905788) has the molecular formula C6H9N2O2S+ and a molecular weight of 173.22 g/mol. Its IUPAC name is methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate
PubChem CID12905788
Molecular FormulaC6H9N2O2S+
Molecular Weight173.22 g/mol
Exact Mass173.04
IUPAC Namemethyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate
SMILESCOC(=O)C[n+]1ccsc1N
InChIInChI=1S/C6H8N2O2S/c1-10-5(9)4-8-2-3-11-6(8)7/h2-3,7H,4H2,1H3/p+1
InChIKeyWJKREBQHDSHCGA-UHFFFAOYSA-O
XLogP-0.21
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 5-0.21
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 methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate?
The IUPAC name of methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate (CID 12905788) is methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate?
The canonical SMILES for methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate is COC(=O)C[n+]1ccsc1N.
What is the InChIKey of methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate?
The InChIKey is WJKREBQHDSHCGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2O2S/c1-10-5(9)4-8-2-3-11-6(8)7/h2-3,7H,4H2,1H3/p+1.
What are the key properties of methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate?
methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate has a molecular weight of 173.22 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-1,3-thiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 12905788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).