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MFCD09297331 molecular structure
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methyl 2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate

ChemBase ID: 280055
Molecular Formular: C8H8N2O2S
Molecular Mass: 196.22632
Monoisotopic Mass: 196.03064851
SMILES and InChIs

SMILES:
c12c(nc(s2)C)cc([nH]1)C(=O)OC
Canonical SMILES:
COC(=O)c1cc2c([nH]1)sc(n2)C
InChI:
InChI=1S/C8H8N2O2S/c1-4-9-5-3-6(8(11)12-2)10-7(5)13-4/h3,10H,1-2H3
InChIKey:
MBPHGERLDKUERE-UHFFFAOYSA-N

Cite this record

CBID:280055 http://www.chembase.cn/molecule-280055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
IUPAC Traditional name
methyl 2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
Synonyms
methyl 2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
MDL Number
MFCD09297331
PubChem SID
180665586
PubChem CID
17550288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87092 external link Add to cart Please log in.
Data Source Data ID
PubChem 17550288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.566043  H Acceptors
H Donor LogD (pH = 5.5) 1.515089 
LogD (pH = 7.4) 1.3274685  Log P 1.5184972 
Molar Refractivity 47.2489 cm3 Polarizability 18.899878 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.849 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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