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2- (2-Thienyl) benzothiazole

CAT: 0127-OR1063222-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1063222-01Size:1 g
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CAS Number
34243-38-4
MDL Number
MFCD00179918
Purity
98%
Smiles
C1(C2=CC=CS2)=NC3=CC=CC=C3S1

Chemical Information

2-(2-Thienyl)benzothiazole
CAS Number34243-38-4
PubChem CID290787
IUPAC Name2-thiophen-2-yl-1,3-benzothiazole
Molecular FormulaC11H7NS2
Molecular Weight217.3
XLogP3.8
Topological Polar Surface Area69.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity209
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=CS3
InChI
InChI=1S/C11H7NS2/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10/h1-7H
InChIKey
CNDVGJHQJAJTJK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-Thienyl)benzothiazole
CAS: 34243-38-4
CID: 290787
Formula: C11H7NS2
MW: 217.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight217.3
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass217.00199157
Monoisotopic Mass217.00199157
Topological Polar Surface Area69.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity209
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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