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6318-41-8 | 2,4-Thiazolidinedione, 5-(1,3-benzodioxol-5-ylmethylene)-
CAS No: 6318-41-8 Catalog No: AG000F0F MDL No:MFCD18382117
Product Description
Catalog Number:
AG000F0F
Chemical Name:
2,4-Thiazolidinedione, 5-(1,3-benzodioxol-5-ylmethylene)-
CAS Number:
6318-41-8
Molecular Formula:
C11H7NO4S
Molecular Weight:
249.2426
MDL Number:
MFCD18382117
IUPAC Name:
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
InChI:
InChI=1S/C11H7NO4S/c13-10-9(17-11(14)12-10)4-6-1-2-7-8(3-6)16-5-15-7/h1-4H,5H2,(H,12,13,14)/b9-4+
InChI Key:
SDGWAUUPHUBJNQ-RUDMXATFSA-N
SMILES:
O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)S1
NSC Number:
31098
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
249.01g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.24g/mol
Monoisotopic Mass:
249.01g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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