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1174534-36-1 molecular structure
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methyl 2-acetamido-1,3-thiazole-5-carboxylate

ChemBase ID: 65155
Molecular Formular: C7H8N2O3S
Molecular Mass: 200.21502
Monoisotopic Mass: 200.02556313
SMILES and InChIs

SMILES:
s1c(cnc1NC(=O)C)C(=O)OC
Canonical SMILES:
COC(=O)c1cnc(s1)NC(=O)C
InChI:
InChI=1S/C7H8N2O3S/c1-4(10)9-7-8-3-5(13-7)6(11)12-2/h3H,1-2H3,(H,8,9,10)
InChIKey:
BDOCUFPLXVCJIO-UHFFFAOYSA-N

Cite this record

CBID:65155 http://www.chembase.cn/molecule-65155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-acetamido-1,3-thiazole-5-carboxylate
IUPAC Traditional name
methyl 2-acetamido-1,3-thiazole-5-carboxylate
Synonyms
2-Acetylamino-5-thiazolecarboxylic acid methyl ester
Methyl 2-(acetylamino)-1,3-thiazole-5-carboxylate
2-Acetamido-5-(methoxycarbonyl)-1,3-thiazole
Methyl 2-acetamido-1,3-thiazole-5-carboxylate 97%
CAS Number
1174534-36-1
MDL Number
MFCD17015003
PubChem SID
162030894
PubChem CID
49875402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49875402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.655217  H Acceptors
H Donor LogD (pH = 5.5) 0.68991244 
LogD (pH = 7.4) 0.6896861  Log P 0.68991536 
Molar Refractivity 47.4121 cm3 Polarizability 17.6274 Å3
Polar Surface Area 68.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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