Home > Compound List > Compound details
110932-40-6 molecular structure
click picture or here to close

(5E)-5-[(4-phenylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37391
Molecular Formular: C16H11NOS2
Molecular Mass: 297.39464
Monoisotopic Mass: 297.02820598
SMILES and InChIs

SMILES:
C\1(=C/c2ccc(cc2)c2ccccc2)/C(=O)N=C(S1)S
Canonical SMILES:
O=C1N=C(S/C/1=C/c1ccc(cc1)c1ccccc1)S
InChI:
InChI=1S/C16H11NOS2/c18-15-14(20-16(19)17-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H,(H,17,18,19)/b14-10+
InChIKey:
VRNCZWQQVCTSAL-GXDHUFHOSA-N

Cite this record

CBID:37391 http://www.chembase.cn/molecule-37391.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(4-phenylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-[(4-phenylphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-5-(Biphenyl-4-ylmethylene)-2-mercapto-1,3-thiazol-4(5H)-one
CAS Number
110932-40-6
MDL Number
MFCD04969056
PubChem SID
161000698
PubChem CID
1358112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1358112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.005712  H Acceptors
H Donor LogD (pH = 5.5) 4.269878 
LogD (pH = 7.4) 3.4113495  Log P 4.3781996 
Molar Refractivity 87.8059 cm3 Polarizability 34.792877 Å3
Polar Surface Area 29.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle