Nitazoxanide Impurity 2

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CAT#:1596-AR-T02416-02Size:25 Units

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CAS Number

952686-58-7

Synonyms

2- ((5-nitrothiazol-2-yl) carbamoyl) phenyl 2-acetoxybenzoate

Molecular Formula

C19H13N3O7S

Molecular Weight

427.39

API Name

Tizoxanide

Chemical Information

Nitazoxanide Impurity 2

CAS Number	952686-58-7
PubChem CID	101440198
IUPAC Name	[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-acetyloxybenzoate
Molecular Formula	C19H13N3O7S
Molecular Weight	427.4
XLogP	3.4
Topological Polar Surface Area	169
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	30
Formal Charge	0
Complexity	671

SMILES

CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2C(=O)NC3=NC=C(S3)[N+](=O)[O-]

InChI

InChI=1S/C19H13N3O7S/c1-11(23)28-15-9-5-3-7-13(15)18(25)29-14-8-4-2-6-12(14)17(24)21-19-20-10-16(30-19)22(26)27/h2-10H,1H3,(H,20,21,24)

InChIKey

GNTFKOYJBMIACP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 952686-58-7

CID: 101440198

Formula: C19H13N3O7S

MW: 427.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	427.4
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	427.04742094
Monoisotopic Mass	427.04742094
Topological Polar Surface Area	169 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	671
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

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