1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3E)-3-[(3-bromo-4-fluoroanilino)-nitrosomethylidene]-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole

2.1.2 InChI

InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16-17,19H,3-4H2,(H,15,20)(H2,14,22,23)/b11-9+

2.1.3 InChI Key

YPBKTZBXSBLTDK-PKNBQFBNSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1NC(=C2C(=NON2)NCCNS(=O)(=O)N)N=O)Br)F

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1N/C(=C\2/C(=NON2)NCCNS(=O)(=O)N)/N=O)Br)F

2.2 Create Date

2010-02-15

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃BrFN₇O₄S
Molecular Weight	438.24 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	436.99171 g/mol
Monoisotopic Mass	436.99171 g/mol
Topological Polar Surface Area	168 A^2
Heavy Atom Count	25
Formal Charge	0
Complexity	653
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Epacadostat