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318233-97-5 molecular structure
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2,4-dimethyl 1,3-thiazolidine-2,4-dicarboxylate

ChemBase ID: 41033
Molecular Formular: C7H11NO4S
Molecular Mass: 205.23154
Monoisotopic Mass: 205.04087884
SMILES and InChIs

SMILES:
N1C(C(=O)OC)CSC1C(=O)OC
Canonical SMILES:
COC(=O)C1SCC(N1)C(=O)OC
InChI:
InChI=1S/C7H11NO4S/c1-11-6(9)4-3-13-5(8-4)7(10)12-2/h4-5,8H,3H2,1-2H3
InChIKey:
ZZAHPKXSIYXTAP-UHFFFAOYSA-N

Cite this record

CBID:41033 http://www.chembase.cn/molecule-41033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethyl 1,3-thiazolidine-2,4-dicarboxylate
IUPAC Traditional name
2,4-dimethyl 1,3-thiazolidine-2,4-dicarboxylate
Synonyms
Dimethyl 1,3-thiazolane-2,4-dicarboxylate
CAS Number
318233-97-5
MDL Number
MFCD00191687
PubChem SID
162045796
PubChem CID
2763763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.022312375  LogD (pH = 7.4) -0.022295054 
Log P -0.022294832  Molar Refractivity 46.3567 cm3
Polarizability 19.143078 Å3 Polar Surface Area 64.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72 - 74 °C expand Show data source
72-74°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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