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MFCD06253058 molecular structure
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2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid

ChemBase ID: 17277
Molecular Formular: C14H15NO2S
Molecular Mass: 261.3394
Monoisotopic Mass: 261.08234973
SMILES and InChIs

SMILES:
c1(c2c(ccc(c2)C)C)c(sc(n1)C)CC(=O)O
Canonical SMILES:
OC(=O)Cc1sc(nc1c1cc(C)ccc1C)C
InChI:
InChI=1S/C14H15NO2S/c1-8-4-5-9(2)11(6-8)14-12(7-13(16)17)18-10(3)15-14/h4-6H,7H2,1-3H3,(H,16,17)
InChIKey:
QBWJUZWIXSEGQY-UHFFFAOYSA-N

Cite this record

CBID:17277 http://www.chembase.cn/molecule-17277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
IUPAC Traditional name
[4-(2,5-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
Synonyms
[4-(2,5-Dimethyl-phenyl)-2-methyl-thiazol-5-yl]-acetic acid
MDL Number
MFCD06253058
PubChem SID
160980584
PubChem CID
2236513

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
019303 external link Add to cart Please log in.
Data Source Data ID
PubChem 2236513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.953759  H Acceptors
H Donor LogD (pH = 5.5) 2.9280996 
LogD (pH = 7.4) 1.1694552  Log P 3.5852096 
Molar Refractivity 71.6454 cm3 Polarizability 28.52516 Å3
Polar Surface Area 50.19 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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