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162103547 molecular structure
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(5E)-3-(3,5-dichloro-4-hydroxyphenyl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

ChemBase ID: 71155
Molecular Formular: C19H10Cl2N2O3S2
Molecular Mass: 449.3303
Monoisotopic Mass: 447.95098955
SMILES and InChIs

SMILES:
S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cccc2)c1cc(c(c(c1)Cl)O)Cl
Canonical SMILES:
S=C1S/C(=C/C(=O)c2c[nH]c3c2cccc3)/C(=O)N1c1cc(Cl)c(c(c1)Cl)O
InChI:
InChI=1S/C19H10Cl2N2O3S2/c20-12-5-9(6-13(21)17(12)25)23-18(26)16(28-19(23)27)7-15(24)11-8-22-14-4-2-1-3-10(11)14/h1-8,22,25H/b16-7+
InChIKey:
BZAYSCKSFKQMMO-FRKPEAEDSA-N

Cite this record

CBID:71155 http://www.chembase.cn/molecule-71155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-3-(3,5-dichloro-4-hydroxyphenyl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
IUPAC Traditional name
(5E)-3-(3,5-dichloro-4-hydroxyphenyl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Synonyms
3-(3,5-Dichloro-4-hydroxy-phenyl)-5-[2-(1H-indol-3-yl)-2-oxo-ethylidene]-2-thioxo-thiazolidin-4-one
PubChem SID
162103547
PubChem CID
71299849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076747 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.737924  H Acceptors
H Donor LogD (pH = 5.5) 5.0059524 
LogD (pH = 7.4) 3.6735165  Log P 5.2019877 
Molar Refractivity 116.9274 cm3 Polarizability 45.56104 Å3
Polar Surface Area 73.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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