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Arolol impurity 2

CAT: 0804-HY-Z4457-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0804-HY-Z4457-02Size:5 g
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Description
Arolol impurity 2 is a drug impurity.
CAS Number
52560-89-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
98.62
Smiles
O=C(C1=CC=C(C2=CSC(N2)=S)S1)N
Molecular Formula
C8H6N2OS3
Molecular Weight
242.35
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

5-(2-Thioxo-2,3-dihydrothiazol-4-yl)thiophene-2-carboxamide
CAS Number52560-89-1
PubChem CID4270131
IUPAC Name5-(2-sulfanylidene-3H-1,3-thiazol-4-yl)thiophene-2-carboxamide
Molecular FormulaC8H6N2OS3
Molecular Weight242.3
XLogP1.4
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity316
SMILES
C1=C(SC(=C1)C(=O)N)C2=CSC(=S)N2
InChI
InChI=1S/C8H6N2OS3/c9-7(11)6-2-1-5(14-6)4-3-13-8(12)10-4/h1-3H,(H2,9,11)(H,10,12)
InChIKey
AMSLEHALZQXAOV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(2-Thioxo-2,3-dihydrothiazol-4-yl)thiophene-2-carboxamide
CAS: 52560-89-1
CID: 4270131
Formula: C8H6N2OS3
MW: 242.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.3
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass241.96422634
Monoisotopic Mass241.96422634
Topological Polar Surface Area141 Ų
Heavy Atom Count14
Formal Charge0
Complexity316
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

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