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2227-61-4 molecular structure
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2-(4-methylphenyl)-4-phenyl-1,3-thiazole

ChemBase ID: 297814
Molecular Formular: C16H13NS
Molecular Mass: 251.34612
Monoisotopic Mass: 251.07687042
SMILES and InChIs

SMILES:
Cc1ccc(cc1)c1nc(cs1)c1ccccc1
Canonical SMILES:
Cc1ccc(cc1)c1scc(n1)c1ccccc1
InChI:
InChI=1S/C16H13NS/c1-12-7-9-14(10-8-12)16-17-15(11-18-16)13-5-3-2-4-6-13/h2-11H,1H3
InChIKey:
HJOFTDPFWFTGNO-UHFFFAOYSA-N

Cite this record

CBID:297814 http://www.chembase.cn/molecule-297814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylphenyl)-4-phenyl-1,3-thiazole
IUPAC Traditional name
2-(4-methylphenyl)-4-phenyl-1,3-thiazole
Synonyms
4-Phenyl-2-(p-tolyl)thiazole
2-(4-Methylphenyl)-4-phenylthiazole
4-苯基-2-(p-甲苯)噻唑
CAS Number
2227-61-4
MDL Number
MFCD12028707
PubChem SID
180683345
PubChem CID
12411172

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 12411172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.20325  LogD (pH = 7.4) 5.2033052 
Log P 5.2033057  Molar Refractivity 86.1734 cm3
Polarizability 31.215984 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-59°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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