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303093-13-2 molecular structure
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4-{[(2E)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid

ChemBase ID: 12740
Molecular Formular: C13H12N2O3S
Molecular Mass: 276.31098
Monoisotopic Mass: 276.05686325
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)/N=C\1/SCC(=O)N1CC=C)O
Canonical SMILES:
C=CCN1C(=O)CS/C/1=N/c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C13H12N2O3S/c1-2-7-15-11(16)8-19-13(15)14-10-5-3-9(4-6-10)12(17)18/h2-6H,1,7-8H2,(H,17,18)/b14-13+
InChIKey:
CFQNVNIGKFVADR-BUHFOSPRSA-N

Cite this record

CBID:12740 http://www.chembase.cn/molecule-12740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(2E)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
IUPAC Traditional name
4-{[(2E)-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
Synonyms
4-(3-Allyl-4-oxo-thiazolidin-2-ylideneamino)-benzoic acid
CAS Number
303093-13-2
MDL Number
MFCD01183917
PubChem SID
160976047
PubChem CID
1354855

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
010142 external link Add to cart Please log in.
Data Source Data ID
PubChem 1354855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.196465  H Acceptors
H Donor LogD (pH = 5.5) 0.9478683 
LogD (pH = 7.4) -0.72420174  Log P 2.030943 
Molar Refractivity 75.6008 cm3 Polarizability 27.768074 Å3
Polar Surface Area 69.97 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

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