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161797-99-5 molecular structure
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ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

ChemBase ID: 287827
Molecular Formular: C13H13NO3S
Molecular Mass: 263.31222
Monoisotopic Mass: 263.06161428
SMILES and InChIs

SMILES:
O=C(c1c(C)nc(c2ccc(O)cc2)s1)OCC
Canonical SMILES:
CCOC(=O)c1sc(nc1C)c1ccc(cc1)O
InChI:
InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,15H,3H2,1-2H3
InChIKey:
LOCYSKNNFCGDTR-UHFFFAOYSA-N

Cite this record

CBID:287827 http://www.chembase.cn/molecule-287827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
IUPAC Traditional name
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
Synonyms
Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate
CAS Number
161797-99-5
MDL Number
MFCD03700424
PubChem SID
180673358
PubChem CID
7172170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD162503 Please log in.
Data Source Data ID
PubChem 7172170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.177978  H Acceptors
H Donor LogD (pH = 5.5) 2.9772441 
LogD (pH = 7.4) 2.9702044  Log P 2.977338 
Molar Refractivity 79.4984 cm3 Polarizability 27.042423 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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