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126357-22-0 | 2H-1-Benzopyran-2-one, 3-(2-amino-4-thiazolyl)-6,8-dibromo-
CAS No: 126357-22-0 Catalog No: AG000SP3 MDL No:
Product Description
Catalog Number:
AG000SP3
Chemical Name:
2H-1-Benzopyran-2-one, 3-(2-amino-4-thiazolyl)-6,8-dibromo-
CAS Number:
126357-22-0
Molecular Formula:
C12H6Br2N2O2S
Molecular Weight:
402.0612
IUPAC Name:
3-(2-amino-1,3-thiazol-4-yl)-6,8-dibromochromen-2-one
InChI:
InChI=1S/C12H6Br2N2O2S/c13-6-1-5-2-7(9-4-19-12(15)16-9)11(17)18-10(5)8(14)3-6/h1-4H,(H2,15,16)
InChI Key:
ZUMCLNMHFVMOBC-UHFFFAOYSA-N
SMILES:
Nc1scc(n1)c1cc2cc(Br)cc(c2oc1=O)Br
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.85g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
402.06g/mol
Monoisotopic Mass:
399.852g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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