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55327-23-6 molecular structure
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4-methyl-2-phenyl-1,3-thiazole-5-carbaldehyde

ChemBase ID: 59509
Molecular Formular: C11H9NOS
Molecular Mass: 203.26026
Monoisotopic Mass: 203.04048491
SMILES and InChIs

SMILES:
n1c(sc(c1C)C=O)c1ccccc1
Canonical SMILES:
O=Cc1sc(nc1C)c1ccccc1
InChI:
InChI=1S/C11H9NOS/c1-8-10(7-13)14-11(12-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey:
QRPSQJOXOZJEHJ-UHFFFAOYSA-N

Cite this record

CBID:59509 http://www.chembase.cn/molecule-59509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-phenyl-1,3-thiazole-5-carbaldehyde
IUPAC Traditional name
4-methyl-2-phenyl-1,3-thiazole-5-carbaldehyde
Synonyms
4-Methyl-2-phenyl-1,3-thiazole-5-carbaldehyde
CAS Number
55327-23-6
MDL Number
MFCD04974047
PubChem SID
162064272
PubChem CID
2795491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6331043  LogD (pH = 7.4) 2.6331205 
Log P 2.6331208  Molar Refractivity 67.3276 cm3
Polarizability 22.045567 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT 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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