1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromo-4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-amine

2.1.2 InChI

InChI=1S/C7H4BrClN2S2/c8-6-5(11-7(10)13-6)4-1-3(9)2-12-4/h1-2H,(H2,10,11)

2.1.3 InChI Key

NDDIDWDEBBDFIE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(SC=C1Cl)C2=C(SC(=N2)N)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2161380-87-4

2. 5-bromo-4-(4-chlorothiophen-2-yl)thiazol-2-amine (avatrombopag Impurity)

3. Schembl19966961

4. Amy40538

5. Cs-0377234

6. F83912

2.3 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₇H₄BrClN₂S₂
Molecular Weight	295.6 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	95.4
Heavy Atom Count	13
Formal Charge	0
Complexity	197
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 2161380-87-4