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332114-39-3 | 2-[5-(2-Bromo-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(3-nitro-phenyl)-propionamide
CAS No: 332114-39-3 Catalog No: AG01EV2Z MDL No:
Product Description
Catalog Number:
AG01EV2Z
Chemical Name:
2-[5-(2-Bromo-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(3-nitro-phenyl)-propionamide
CAS Number:
332114-39-3
Molecular Formula:
C17H13BrN4O4S
Molecular Weight:
449.2785
IUPAC Name:
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
InChI:
InChI=1S/C17H13BrN4O4S/c1-10(15(23)19-11-5-4-6-12(9-11)22(24)25)27-17-21-20-16(26-17)13-7-2-3-8-14(13)18/h2-10H,1H3,(H,19,23)
InChI Key:
WTRIGMHYPAABSD-UHFFFAOYSA-N
SMILES:
O=C(C(Sc1nnc(o1)c1ccccc1Br)C)Nc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
538
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
447.984g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
449.279g/mol
Monoisotopic Mass:
447.984g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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