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71173-57-4 | 5-[2-(3-ethyl-2(3H)-benzoxazol-1-ylidene)-1-methylethylidene]-4-oxo-2-thioxo-3-oxazolidinepropionosulphonic acid
CAS No: 71173-57-4 Catalog No: AG00FO9Q MDL No:
Product Description
Catalog Number:
AG00FO9Q
Chemical Name:
5-[2-(3-ethyl-2(3H)-benzoxazol-1-ylidene)-1-methylethylidene]-4-oxo-2-thioxo-3-oxazolidinepropionosulphonic acid
CAS Number:
71173-57-4
IUPAC Name:
3-[(5E)-5-[(1Z)-1-(3-ethyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid
InChI:
InChI=1S/C18H20N2O6S2/c1-3-19-13-7-4-5-8-14(13)25-15(19)11-12(2)16-17(21)20(18(27)26-16)9-6-10-28(22,23)24/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,22,23,24)/b15-11-,16-12+
InChI Key:
HPHDCNSKXDAZQB-UKVBVZPVSA-N
EC Number:
275-246-7
Properties
Complexity:
814
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
424.076g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
424.486g/mol
Monoisotopic Mass:
424.076g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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