Febuxostat Impurity 55

CAT: 1299-RM-F022481-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F022481-01Size:10 mg

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CAS Number

2428631-67-6

Synonyms

Ethyl 2- (3,5-dicyano-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylate

Molecular Formula

C19H19N3O3S

Molecular Weight

369.44

Target Alternative Name

Febuxostat

Product Name Synonym

Ethyl 2- (3,5-dicyano-4-isobutoxyphenyl) -4-methylthiazole-5-carboxylate

Chemical Information

Ethyl 2-(3,5-dicyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

CAS Number	2428631-67-6
PubChem CID	168010589
IUPAC Name	ethyl 2-[3,5-dicyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
Molecular Formula	C19H19N3O3S
Molecular Weight	369.4
XLogP	4.3
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	567

SMILES

CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C(=C2)C#N)OCC(C)C)C#N)C

InChI

InChI=1S/C19H19N3O3S/c1-5-24-19(23)17-12(4)22-18(26-17)13-6-14(8-20)16(15(7-13)9-21)25-10-11(2)3/h6-7,11H,5,10H2,1-4H3

InChIKey

NBDWTOVTMHXXJK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2428631-67-6

CID: 168010589

Formula: C19H19N3O3S

MW: 369.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	369.4
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	369.11471265
Monoisotopic Mass	369.11471265
Topological Polar Surface Area	124 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	567
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
Compound Is Canonicalized	Yes