1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C7H9BrN2S.C7H8O3S/c1-10-3-2-5-6(4-10)11-7(8)9-5;1-6-2-4-7(5-3-6)11(8,9)10/h2-4H2,1H3;2-5H,1H3,(H,8,9,10)

2.1.3 InChI Key

AIEULOVGRIAJCY-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl1252785

2. Aieulovgriajcy-uhfffaoysa-n

3. 852291-42-0

4. Db-192410

5. 2-bromo-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine P-toluenesulfonate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₇BrN₂O₃S₂
Molecular Weight	405.3 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	107
Heavy Atom Count	22
Formal Charge	0
Complexity	362
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	2

CAS 852291-42-0