methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate

C9H9N4O2S+ — CID 146571723

IUPACmethyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate
SMILESCOC(=O)C[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C9H9N4O2S/c1-15-8(14)6-13-5-7(16-12-13)9-10-3-2-4-11-9/h2-5H,6H2,1H3/q+1
InChIKeyRXHOUYWLICYSLB-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.06
Rot. Bonds3

About methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate

methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate (PubChem CID 146571723) has the molecular formula C9H9N4O2S+ and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate
PubChem CID146571723
Molecular FormulaC9H9N4O2S+
Molecular Weight237.26 g/mol
Exact Mass237.04
IUPAC Namemethyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate
SMILESCOC(=O)C[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C9H9N4O2S/c1-15-8(14)6-13-5-7(16-12-13)9-10-3-2-4-11-9/h2-5H,6H2,1H3/q+1
InChIKeyRXHOUYWLICYSLB-UHFFFAOYSA-N
XLogP0.06
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate?
The IUPAC name of methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate (CID 146571723) is methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate.
What is the SMILES notation for methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate?
The canonical SMILES for methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate is COC(=O)C[n+]1cc(-c2ncccn2)sn1.
What is the InChIKey of methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate?
The InChIKey is RXHOUYWLICYSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N4O2S/c1-15-8(14)6-13-5-7(16-12-13)9-10-3-2-4-11-9/h2-5H,6H2,1H3/q+1.
What are the key properties of methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate?
methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate has a molecular weight of 237.26 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 146571723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).