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24044-52-8 molecular structure
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5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

ChemBase ID: 75849
Molecular Formular: C10H6N2O4S
Molecular Mass: 250.23064
Monoisotopic Mass: 250.00482768
SMILES and InChIs

SMILES:
N1C(=O)/C(=C\c2cccc(c2)[N+](=O)[O-])/SC1=O
Canonical SMILES:
O=C1NC(=O)/C(=C\c2cccc(c2)[N+](=O)[O-])/S1
InChI:
InChI=1S/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-2-1-3-7(4-6)12(15)16/h1-5H,(H,11,13,14)
InChIKey:
HWOVMANHBOBQRW-UHFFFAOYSA-N

Cite this record

CBID:75849 http://www.chembase.cn/molecule-75849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
IUPAC Traditional name
5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
Synonyms
5-[(3-Nitrophenyl)methylene]-1,3-thiazolidine-2,4-dione
CAS Number
24044-52-8
MDL Number
MFCD00817881
PubChem SID
162040767
PubChem CID
1565908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR12153 external link Add to cart Please log in.
Data Source Data ID
PubChem 1565908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9026146  H Acceptors
H Donor LogD (pH = 5.5) 1.7882476 
LogD (pH = 7.4) 1.6727928  Log P 1.7899432 
Molar Refractivity 63.5457 cm3 Polarizability 23.151407 Å3
Polar Surface Area 91.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
185-187°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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