3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate

C6H7NO2S — CID 138678016

IUPAC3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate
SMILESCc1c[n+](C)c(C(=O)[O-])s1
InChIInChI=1S/C6H7NO2S/c1-4-3-7(2)5(10-4)6(8)9/h3H,1-2H3
InChIKeyHVSFQURGXBELGJ-UHFFFAOYSA-N
MW157.19 g/mol
LogP-0.76
Rot. Bonds1

About 3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate

3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate (PubChem CID 138678016) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate.

Molecular Properties

Compound Name3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate
PubChem CID138678016
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate
SMILESCc1c[n+](C)c(C(=O)[O-])s1
InChIInChI=1S/C6H7NO2S/c1-4-3-7(2)5(10-4)6(8)9/h3H,1-2H3
InChIKeyHVSFQURGXBELGJ-UHFFFAOYSA-N
XLogP-0.76
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-0.76
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 3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate?
The IUPAC name of 3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate (CID 138678016) is 3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate.
What is the SMILES notation for 3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate?
The canonical SMILES for 3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate is Cc1c[n+](C)c(C(=O)[O-])s1.
What is the InChIKey of 3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate?
The InChIKey is HVSFQURGXBELGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c1-4-3-7(2)5(10-4)6(8)9/h3H,1-2H3.
What are the key properties of 3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate?
3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate has a molecular weight of 157.19 g/mol, XLogP of -0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,3-thiazol-3-ium-2-carboxylate is sourced from PubChem (CID 138678016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).