Home Thiazoles 100393-19-9
100393-19-9,MFCD04969047
Catalog No.:AA0001SJ
100393-19-9 | (5E)-5-(4-Isopropylbenzylidene)-2-mercapto-1,3-thiazol-4(5h)-one
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1g
95%
in stock  
$112.00   $78.00
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5g
95%
in stock  
$326.00   $228.00
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Technical Information
Catalog Number:
AA0001SJ
Chemical Name:
(5E)-5-(4-Isopropylbenzylidene)-2-mercapto-1,3-thiazol-4(5h)-one
CAS Number:
100393-19-9
Molecular Formula:
C13H13NOS2
Molecular Weight:
263.3784
MDL Number:
MFCD04969047
IUPAC Name:
(5E)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
InChI:
InChI=1S/C13H13NOS2/c1-8(2)10-5-3-9(4-6-10)7-11-12(15)14-13(16)17-11/h3-8H,1-2H3,(H,14,15,16)/b11-7+
InChI Key:
ZLKBBUUMEJPMIP-YRNVUSSQSA-N
SMILES:
CC(c1ccc(cc1)C=C1SC(=S)NC1=O)C
Properties
Computed Properties
 
Complexity:
354  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
263.044g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
263.373g/mol
Monoisotopic Mass:
263.044g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
86.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9  

Synonyms
 
(5E)-5-(4-isopropylbenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one 
100393-19-9 
AKOS000307370 
AKOS000322032 
AJ-38682 
Y-1490 
I01-13204 
(5E)-5-(4-isopropylbenzylidene)-2-thioxo-1,3-thiazolidin-4-one 
(5E)-5-[(4-isopropylphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one 
(5E)-5-[4-(propan-2-yl)benzylidene]-2-thioxo-1,3-thiazolidin-4-one 
(5E)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one 
C13H13NOS2 
AC1LQKFB 
ZINC01228088 
CID1377580 
ALBB-009119 
ZINC2536882 
ZX-AN008014 
ZX-CM001458 
7153AC 
MFCD04969047 
STK926798 
Literature
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