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161798-01-2 molecular structure
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ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

ChemBase ID: 287855
Molecular Formular: C14H13NO4S
Molecular Mass: 291.32232
Monoisotopic Mass: 291.0565289
SMILES and InChIs

SMILES:
O=C(c1c(C)nc(c2ccc(O)c(C=O)c2)s1)OCC
Canonical SMILES:
CCOC(=O)c1sc(nc1C)c1ccc(c(c1)C=O)O
InChI:
InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3
InChIKey:
NJRGQNNSIAFIJC-UHFFFAOYSA-N

Cite this record

CBID:287855 http://www.chembase.cn/molecule-287855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
IUPAC Traditional name
ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
Synonyms
Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate
CAS Number
161798-01-2
PubChem SID
180673386
PubChem CID
10913301

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD162504 Please log in.
Data Source Data ID
PubChem 10913301 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.61077  H Acceptors
H Donor LogD (pH = 5.5) 3.336512 
LogD (pH = 7.4) 3.1336987  Log P 3.3398404 
Molar Refractivity 86.0824 cm3 Polarizability 28.969404 Å3
Polar Surface Area 76.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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