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87545-58-2 | Propanedioic acid, mono(3-imidazo(2,1-b)benzothiazol-2-ylphenyl) ester
CAS No: 87545-58-2 Catalog No: AG008C1K MDL No:
Product Description
Catalog Number:
AG008C1K
Chemical Name:
Propanedioic acid, mono(3-imidazo(2,1-b)benzothiazol-2-ylphenyl) ester
CAS Number:
87545-58-2
Molecular Formula:
C18H11N2O4S-
Molecular Weight:
351.3559
IUPAC Name:
3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)-3-oxopropanoic acid
InChI:
InChI=1S/C18H12N2O4S/c21-16(22)9-17(23)24-12-5-3-4-11(8-12)13-10-20-14-6-1-2-7-15(14)25-18(20)19-13/h1-8,10H,9H2,(H,21,22)
InChI Key:
DNWBCBXQFVFCFB-UHFFFAOYSA-N
SMILES:
[O-]C(=O)CC(=O)Oc1cccc(c1)c1cn2c(n1)sc1c2cccc1
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.052g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
352.364g/mol
Monoisotopic Mass:
352.052g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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