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41306-29-0 molecular structure
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2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

ChemBase ID: 83163
Molecular Formular: C7H10N2O3S
Molecular Mass: 202.2309
Monoisotopic Mass: 202.04121319
SMILES and InChIs

SMILES:
N1(/C(=N\C)/SC(C1=O)CC(=O)O)C
Canonical SMILES:
CN1C(=O)C(S/C/1=N/C)CC(=O)O
InChI:
InChI=1S/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)
InChIKey:
JYCIIMYFSHYOEI-UHFFFAOYSA-N

Cite this record

CBID:83163 http://www.chembase.cn/molecule-83163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
IUPAC Traditional name
[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Synonyms
2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolan-5-yl]acetic acid
CAS Number
41306-29-0
MDL Number
MFCD03407313
PubChem SID
162070282
PubChem CID
2779747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR25955 external link Add to cart Please log in.
Data Source Data ID
PubChem 2779747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0088687  H Acceptors
H Donor LogD (pH = 5.5) -1.3923913 
LogD (pH = 7.4) -3.046228  Log P 0.10920173 
Molar Refractivity 47.9194 cm3 Polarizability 18.56878 Å3
Polar Surface Area 69.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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