2-(4-Nitrophenyl)benzothiazole - CAS 22868-34-4

Catalog:	BB017778
Product Name:	2-(4-Nitrophenyl)benzothiazole
CAS:	22868-34-4
Synonyms:	2-(4-nitrophenyl)-1,3-benzothiazole; 2-(4-nitrophenyl)-1,3-benzothiazole

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Computed Properties

IUPAC Name:	2-(4-nitrophenyl)-1,3-benzothiazole
Description:	2-(4-Nitrophenyl)benzothiazole (CAS# 22868-34-4) is a useful intermediate in the synthesis of 2-substituted benzoxazoles and other benzothiazoles derivatives with anti-fungal activity.
Molecular Weight:	256.28
Molecular Formula:	C13H8N2O2S
Canonical SMILES:	C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI:	InChI=1S/C13H8N2O2S/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H
InChI Key:	KEJBDGQLLLLBGE-UHFFFAOYSA-N
MDL:	MFCD00267710
LogP:	4.39470

Publication Number	Title	Priority Date
CN-104447581-A	Method for synthesizing N-heterocyclic compound	20141030
CN-103992291-A	Method for synthesizing 2-substituted benzothiazole derivative	20140515
CN-103992291-B	A kind of method of synthesizing 2-substituted benzothiazole derivatives	20140515
CN-103420936-A	Method for performing microwave catalysis in aqueous phase to prepare benzothiazole compound	20130808
CN-103408505-A	Method for synthesizing 2-substituted benzothiazole derivative by adopting carboxylic acid and disulfide as raw materials	20130717

PMID	Publication Date	Title	Journal
22047695	20111215	Exploration of in vitro time point quantitative evaluation of newly synthesized benzimidazole and benzothiazole derivatives as potential antibacterial agents	Bioorganic & medicinal chemistry letters
19147351	20090201	Synthesis of 18F-labelled 2-(4'-fluorophenyl)-1,3-benzothiazole and evaluation as amyloid imaging agent in comparison with [11C]PIB	Bioorganic & medicinal chemistry letters

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Complexity:	313
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	256.03064868
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	256.03064868
Rotatable Bond Count:	1
Topological Polar Surface Area:	87
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1