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88594-60-9 | Benzoxazole, 2-[(2-pyridinylmethyl)thio]-, ethanedioate (2:1)
CAS No: 88594-60-9 Catalog No: AG004BM0 MDL No:
Product Description
Catalog Number:
AG004BM0
Chemical Name:
Benzoxazole, 2-[(2-pyridinylmethyl)thio]-, ethanedioate (2:1)
CAS Number:
88594-60-9
Molecular Formula:
C28H22N4O6S2
Molecular Weight:
574.6275
IUPAC Name:
oxalic acid;2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazole
InChI:
InChI=1S/2C13H10N2OS.C2H2O4/c2*1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10;3-1(4)2(5)6/h2*1-8H,9H2;(H,3,4)(H,5,6)
InChI Key:
BTQSYFMMTQIMTR-UHFFFAOYSA-N
SMILES:
c1ccc(nc1)CSc1nc2c(o1)cccc2.c1ccc(nc1)CSc1nc2c(o1)cccc2.OC(=O)C(=O)O
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
574.098g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
574.626g/mol
Monoisotopic Mass:
574.098g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
203A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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