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69588-11-0 molecular structure
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2-(4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

ChemBase ID: 12608
Molecular Formular: C10H11NO3S
Molecular Mass: 225.26424
Monoisotopic Mass: 225.04596422
SMILES and InChIs

SMILES:
C1(NC(SC1)c1ccc(cc1)O)C(=O)O
Canonical SMILES:
OC(=O)C1CSC(N1)c1ccc(cc1)O
InChI:
InChI=1S/C10H11NO3S/c12-7-3-1-6(2-4-7)9-11-8(5-15-9)10(13)14/h1-4,8-9,11-12H,5H2,(H,13,14)
InChIKey:
TWPYJYQNZHPNGQ-UHFFFAOYSA-N

Cite this record

CBID:12608 http://www.chembase.cn/molecule-12608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
IUPAC Traditional name
2-(4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
Synonyms
2-(4-Hydroxy-phenyl)-thiazolidine-4-carboxylic acid
CAS Number
69588-11-0
MDL Number
MFCD00447478
PubChem SID
160975915
PubChem CID
327594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
010005 external link Add to cart Please log in.
Data Source Data ID
PubChem 327594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6045663  H Acceptors
H Donor LogD (pH = 5.5) -0.9034195 
LogD (pH = 7.4) -1.4933182  Log P -0.89030635 
Molar Refractivity 57.2523 cm3 Polarizability 22.69886 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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