3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid

C5H10NO2S+ — CID 70502928

IUPAC3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid
SMILESC[N+]1(C(=O)O)CCSC1
InChIInChI=1S/C5H9NO2S/c1-6(5(7)8)2-3-9-4-6/h2-4H2,1H3/p+1
InChIKeyPTTQXQCGTICDLT-UHFFFAOYSA-O
MW148.21 g/mol
LogP0.82
Rot. Bonds

About 3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid

3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid (PubChem CID 70502928) has the molecular formula C5H10NO2S+ and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid
PubChem CID70502928
Molecular FormulaC5H10NO2S+
Molecular Weight148.21 g/mol
Exact Mass148.04
IUPAC Name3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid
SMILESC[N+]1(C(=O)O)CCSC1
InChIInChI=1S/C5H9NO2S/c1-6(5(7)8)2-3-9-4-6/h2-4H2,1H3/p+1
InChIKeyPTTQXQCGTICDLT-UHFFFAOYSA-O
XLogP0.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiazolidine-3-carboxylic acid
CID 18358078
3-Hydroxymethylthiazolidinone
CID 45087550
2,2-Dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 17855237
2-Ethyl-1,3-thiazolidine-3-carboxylic acid
CID 21162291
Methyl(2-methylsulfanylethyl)carbamic acid
CID 21500344
2-Oxo-1,3-thiazolidine-3-carboxylic acid
CID 21703679
5,5-Dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 23320581
2-Sulfanylidene-1,3-thiazolidine-3-carboxylic acid
CID 54394217
4,4-Dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 57007173
4-Methyl-1,3-thiazolidine-3-carboxylic acid
CID 57260668
Methyl 2-methyl-1,3-thiazolidine-3-carboxylate
CID 57624342
Carbonic acid;1-(1,3-thiazolidin-3-yl)ethanone
CID 67452447

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid?
The IUPAC name of 3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid (CID 70502928) is 3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid?
The canonical SMILES for 3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid is C[N+]1(C(=O)O)CCSC1.
What is the InChIKey of 3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid?
The InChIKey is PTTQXQCGTICDLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9NO2S/c1-6(5(7)8)2-3-9-4-6/h2-4H2,1H3/p+1.
What are the key properties of 3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid?
3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid has a molecular weight of 148.21 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-thiazolidin-3-ium-3-carboxylic acid is sourced from PubChem (CID 70502928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).