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7061-91-8 | N-(6-BROMOBENZOTHIAZOL-2-YL)-5-(3-NITROPHENYL)FURAN-2-CARBOXAMIDE
CAS No: 7061-91-8 Catalog No: AG005HQ4 MDL No:
Product Description
Catalog Number:
AG005HQ4
Chemical Name:
N-(6-BROMOBENZOTHIAZOL-2-YL)-5-(3-NITROPHENYL)FURAN-2-CARBOXAMIDE
CAS Number:
7061-91-8
Molecular Formula:
C18H10BrN3O4S
Molecular Weight:
444.2587
IUPAC Name:
N-(6-bromo-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)furan-2-carboxamide
InChI:
InChI=1S/C18H10BrN3O4S/c19-11-4-5-13-16(9-11)27-18(20-13)21-17(23)15-7-6-14(26-15)10-2-1-3-12(8-10)22(24)25/h1-9H,(H,20,21,23)
InChI Key:
QLQRRBAGXRHZAU-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)sc(n2)NC(=O)c1ccc(o1)c1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
577
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.958g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
444.259g/mol
Monoisotopic Mass:
442.958g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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