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Compound Fr14313

CAT: 0013-GTR19270075-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270075-01Size:1 mg
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Description
Compound Fr14313, with CAS No. 91569-42-5, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr14313 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
91569-42-5
Smiles
CC (=O) C (Sc1nc2ccccc2s1) C (C) =O
Molecular Formula
C12H11NO2S2
Molecular Weight
265.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Benzothiazol-2-ylsulfanyl-pentane-2,4-dione

3-(1,3-Benzothiazol-2-ylthio)pentane-2,4-dione is a member of benzothiazoles.

CAS Number91569-42-5
PubChem CID2747017
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)pentane-2,4-dione
Molecular FormulaC12H11NO2S2
Molecular Weight265.4
XLogP2.8
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count17
Formal Charge0
Complexity308
SMILES
CC(=O)C(C(=O)C)SC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,11H,1-2H3
InChIKey
JLQXGEOSIHYKNN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Benzothiazol-2-ylsulfanyl-pentane-2,4-dione
CAS: 91569-42-5
CID: 2747017
Formula: C12H11NO2S2
MW: 265.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight265.4
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass265.02312094
Monoisotopic Mass265.02312094
Topological Polar Surface Area101 Ų
Heavy Atom Count17
Formal Charge0
Complexity308
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
GTR19270112-01Compound Fr14513
GTR19270076-01Compound Fr14314
GTR19270086-01Compound Fr14363
GTR19270083-01Compound Fr14333
GTR19270077-01Compound Fr14316
GTR19270074-01Compound Fr14312
GTR19270089-01Compound Fr14388
GTR19270085-01Compound Fr14347
GTR19270084-01Compound Fr14338
GTR19270072-01Compound Fr14305

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
Fr16729-01Compound Fr16729
PDK0296-01Compound PDK0296
PDK0264-01Compound PDK0264
Fr14090-01Compound Fr14090
Fr14018-01Compound Fr14018
Fr13991-01Compound Fr13991
Fr13830-01Compound Fr13830
Fr13814-01Compound Fr13814

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