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162103542 molecular structure
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(5E)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

ChemBase ID: 71147
Molecular Formular: C10H6Cl2N2O2S
Molecular Mass: 289.13784
Monoisotopic Mass: 287.9527038
SMILES and InChIs

SMILES:
C1(=S)NC(=O)/C(=C\c2cc(c(c(c2)Cl)O)Cl)/N1
Canonical SMILES:
O=C1NC(=S)N/C/1=C/c1cc(Cl)c(c(c1)Cl)O
InChI:
InChI=1S/C10H6Cl2N2O2S/c11-5-1-4(2-6(12)8(5)15)3-7-9(16)14-10(17)13-7/h1-3,15H,(H2,13,14,16,17)/b7-3+
InChIKey:
IVQDTWQOQSWFQK-XVNBXDOJSA-N

Cite this record

CBID:71147 http://www.chembase.cn/molecule-71147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
IUPAC Traditional name
(5E)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Synonyms
5-(3,5-Dichloro-4-hydroxy-benzylidene)-2-thioxo-imidazolidin-4-one
PubChem SID
162103542
PubChem CID
6385887

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
076738 external link Add to cart Please log in.
Data Source Data ID
PubChem 6385887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.305396  H Acceptors
H Donor LogD (pH = 5.5) 2.4090517 
LogD (pH = 7.4) 1.2672597  Log P 2.4718964 
Molar Refractivity 71.3089 cm3 Polarizability 27.038364 Å3
Polar Surface Area 61.36 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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