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

C7H15ClN2O3S — CID 18529727

IUPAC3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate
SMILESC/N=C1\SCC[NH+]1CCC(=O)O.O.[Cl-]
InChIInChI=1S/C7H12N2O2S.ClH.H2O/c1-8-7-9(4-5-12-7)3-2-6(10)11;;/h2-5H2,1H3,(H,10,11);1H;1H2/b8-7-;;
InChIKeyNFUPYUDSEIOQDA-OTMFCZTRSA-N
MW242.73 g/mol
LogP-4.74
Rot. Bonds3

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

3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate (PubChem CID 18529727) has the molecular formula C7H15ClN2O3S and a molecular weight of 242.73 g/mol. Its IUPAC name is 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate.

Molecular Properties

Compound Name3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate
PubChem CID18529727
Molecular FormulaC7H15ClN2O3S
Molecular Weight242.73 g/mol
Exact Mass242.05
IUPAC Name3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate
SMILESC/N=C1\SCC[NH+]1CCC(=O)O.O.[Cl-]
InChIInChI=1S/C7H12N2O2S.ClH.H2O/c1-8-7-9(4-5-12-7)3-2-6(10)11;;/h2-5H2,1H3,(H,10,11);1H;1H2/b8-7-;;
InChIKeyNFUPYUDSEIOQDA-OTMFCZTRSA-N
XLogP-4.74
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 5-4.74
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;chloride;hydrate?
The IUPAC name of 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate (CID 18529727) is 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate.
What is the SMILES notation for 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate?
The canonical SMILES for 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate is C/N=C1\SCC[NH+]1CCC(=O)O.O.[Cl-].
What is the InChIKey of 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate?
The InChIKey is NFUPYUDSEIOQDA-OTMFCZTRSA-N. The full InChI is InChI=1S/C7H12N2O2S.ClH.H2O/c1-8-7-9(4-5-12-7)3-2-6(10)11;;/h2-5H2,1H3,(H,10,11);1H;1H2/b8-7-;;.
What are the key properties of 3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate?
3-(2-methylimino-1,3-thiazolidin-3-ium-3-yl)propanoic acid;chloride;hydrate has a molecular weight of 242.73 g/mol, XLogP of -4.74, 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;chloride;hydrate is sourced from PubChem (CID 18529727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).