3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid

C7H13N2O2S+ — CID 4577966

IUPAC3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid
SMILESC/N=C1\SCC[NH+]1CCC(=O)O
InChIInChI=1S/C7H12N2O2S/c1-8-7-9(4-5-12-7)3-2-6(10)11/h2-5H2,1H3,(H,10,11)/p+1/b8-7-
InChIKeyOGZJYJMSKTUVEJ-FPLPWBNLSA-O
MW189.26 g/mol
LogP-0.92
Rot. Bonds3

About 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid

3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid (PubChem CID 4577966) has the molecular formula C7H13N2O2S+ and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid
PubChem CID4577966
Molecular FormulaC7H13N2O2S+
Molecular Weight189.26 g/mol
Exact Mass189.07
IUPAC Name3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid
SMILESC/N=C1\SCC[NH+]1CCC(=O)O
InChIInChI=1S/C7H12N2O2S/c1-8-7-9(4-5-12-7)3-2-6(10)11/h2-5H2,1H3,(H,10,11)/p+1/b8-7-
InChIKeyOGZJYJMSKTUVEJ-FPLPWBNLSA-O
XLogP-0.92
TPSA54.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid?
The IUPAC name of 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid (CID 4577966) is 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid?
The canonical SMILES for 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid is C/N=C1\SCC[NH+]1CCC(=O)O.
What is the InChIKey of 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid?
The InChIKey is OGZJYJMSKTUVEJ-FPLPWBNLSA-O. The full InChI is InChI=1S/C7H12N2O2S/c1-8-7-9(4-5-12-7)3-2-6(10)11/h2-5H2,1H3,(H,10,11)/p+1/b8-7-.
What are the key properties of 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid?
3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid has a molecular weight of 189.26 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid is sourced from PubChem (CID 4577966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).