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101736-22-5 molecular structure
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2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetic acid

ChemBase ID: 42752
Molecular Formular: C12H11NO2S
Molecular Mass: 233.28624
Monoisotopic Mass: 233.0510496
SMILES and InChIs

SMILES:
n1c(sc(c1CC(=O)O)C)c1ccccc1
Canonical SMILES:
OC(=O)Cc1nc(sc1C)c1ccccc1
InChI:
InChI=1S/C12H11NO2S/c1-8-10(7-11(14)15)13-12(16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKey:
SZYXURFSAUXFNT-UHFFFAOYSA-N

Cite this record

CBID:42752 http://www.chembase.cn/molecule-42752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetic acid
IUPAC Traditional name
(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetic acid
Synonyms
(5-Methyl-2-phenyl-1,3-thiazol-4-yl)acetic acid
2-(5-Methyl-2-phenyl-1,3-thiazol-4-yl)acetic acid
CAS Number
101736-22-5
MDL Number
MFCD00277218
PubChem SID
162047515
PubChem CID
2760017

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760017 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.731929  H Acceptors
H Donor LogD (pH = 5.5) 2.4755456 
LogD (pH = 7.4) 0.700126  Log P 3.3262682 
Molar Refractivity 72.3599 cm3 Polarizability 24.333172 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135 - 137 °C expand Show data source
135-137°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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