3-methyl-1,3-thiazolidin-3-ium-3-carboxylate

C5H9NO2S — CID 70502927

IUPAC3-methyl-1,3-thiazolidin-3-ium-3-carboxylate
SMILESC[N+]1(C(=O)[O-])CCSC1
InChIInChI=1S/C5H9NO2S/c1-6(5(7)8)2-3-9-4-6/h2-4H2,1H3
InChIKeyPTTQXQCGTICDLT-UHFFFAOYSA-N
MW147.20 g/mol
LogP-0.52
Rot. Bonds

About 3-methyl-1,3-thiazolidin-3-ium-3-carboxylate

3-methyl-1,3-thiazolidin-3-ium-3-carboxylate (PubChem CID 70502927) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 3-methyl-1,3-thiazolidin-3-ium-3-carboxylate.

Molecular Properties

Compound Name3-methyl-1,3-thiazolidin-3-ium-3-carboxylate
PubChem CID70502927
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name3-methyl-1,3-thiazolidin-3-ium-3-carboxylate
SMILESC[N+]1(C(=O)[O-])CCSC1
InChIInChI=1S/C5H9NO2S/c1-6(5(7)8)2-3-9-4-6/h2-4H2,1H3
InChIKeyPTTQXQCGTICDLT-UHFFFAOYSA-N
XLogP-0.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-thiazolidin-3-ium-3-carboxylate?
The IUPAC name of 3-methyl-1,3-thiazolidin-3-ium-3-carboxylate (CID 70502927) is 3-methyl-1,3-thiazolidin-3-ium-3-carboxylate.
What is the SMILES notation for 3-methyl-1,3-thiazolidin-3-ium-3-carboxylate?
The canonical SMILES for 3-methyl-1,3-thiazolidin-3-ium-3-carboxylate is C[N+]1(C(=O)[O-])CCSC1.
What is the InChIKey of 3-methyl-1,3-thiazolidin-3-ium-3-carboxylate?
The InChIKey is PTTQXQCGTICDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-6(5(7)8)2-3-9-4-6/h2-4H2,1H3.
What are the key properties of 3-methyl-1,3-thiazolidin-3-ium-3-carboxylate?
3-methyl-1,3-thiazolidin-3-ium-3-carboxylate has a molecular weight of 147.20 g/mol, XLogP of -0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-thiazolidin-3-ium-3-carboxylate is sourced from PubChem (CID 70502927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).