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162103543 molecular structure
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(4Z)-4-(1-benzothiophen-3-ylmethylidene)-2-(methylsulfanyl)-4,5-dihydro-1H-imidazol-5-one

ChemBase ID: 71149
Molecular Formular: C13H10N2OS2
Molecular Mass: 274.3613
Monoisotopic Mass: 274.02345495
SMILES and InChIs

SMILES:
C1(=N/C(=C\c2c3c(sc2)cccc3)/C(=O)N1)SC
Canonical SMILES:
CSC1=N/C(=C\c2csc3c2cccc3)/C(=O)N1
InChI:
InChI=1S/C13H10N2OS2/c1-17-13-14-10(12(16)15-13)6-8-7-18-11-5-3-2-4-9(8)11/h2-7H,1H3,(H,14,15,16)/b10-6-
InChIKey:
UCLDKQAVAZBCBD-POHAHGRESA-N

Cite this record

CBID:71149 http://www.chembase.cn/molecule-71149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4Z)-4-(1-benzothiophen-3-ylmethylidene)-2-(methylsulfanyl)-4,5-dihydro-1H-imidazol-5-one
IUPAC Traditional name
(5Z)-5-(1-benzothiophen-3-ylmethylidene)-2-(methylsulfanyl)-3H-imidazol-4-one
Synonyms
5-Benzo[b]thiophen-3-ylmethylene-2-methylsulfanyl-3,5-dihydro-imidazol-4-one
PubChem SID
162103543
PubChem CID
71299846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71299846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.622733  H Acceptors
H Donor LogD (pH = 5.5) 3.2736523 
LogD (pH = 7.4) 3.2734249  Log P 3.2736552 
Molar Refractivity 76.3673 cm3 Polarizability 29.82531 Å3
Polar Surface Area 41.46 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
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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