methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate

C6H11N2O2S+ — CID 15666138

IUPACmethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
SMILESCOC(=O)C[N+]1=C(N)SCC1
InChIInChI=1S/C6H10N2O2S/c1-10-5(9)4-8-2-3-11-6(8)7/h7H,2-4H2,1H3/p+1
InChIKeyCGXRZECJZLGZEH-UHFFFAOYSA-O
MW175.23 g/mol
LogP-0.77
Rot. Bonds2

About methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate

methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate (PubChem CID 15666138) has the molecular formula C6H11N2O2S+ and a molecular weight of 175.23 g/mol. Its IUPAC name is methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
PubChem CID15666138
Molecular FormulaC6H11N2O2S+
Molecular Weight175.23 g/mol
Exact Mass175.05
IUPAC Namemethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
SMILESCOC(=O)C[N+]1=C(N)SCC1
InChIInChI=1S/C6H10N2O2S/c1-10-5(9)4-8-2-3-11-6(8)7/h7H,2-4H2,1H3/p+1
InChIKeyCGXRZECJZLGZEH-UHFFFAOYSA-O
XLogP-0.77
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.77
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-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The IUPAC name of methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate (CID 15666138) is methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The canonical SMILES for methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate is COC(=O)C[N+]1=C(N)SCC1.
What is the InChIKey of methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The InChIKey is CGXRZECJZLGZEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2O2S/c1-10-5(9)4-8-2-3-11-6(8)7/h7H,2-4H2,1H3/p+1.
What are the key properties of methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate has a molecular weight of 175.23 g/mol, XLogP of -0.77, 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-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 15666138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).