2-Benzothiazolylphenylmethanone

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CAS Number

1629-75-0

Smiles

C (=O) (c1nc2c (s1) cccc2) c1ccccc1

Chemical Information

2-Benzoylbenzothiazole

CAS Number	1629-75-0
PubChem CID	318178
IUPAC Name	1,3-benzothiazol-2-yl(phenyl)methanone
Molecular Formula	C14H9NOS
Molecular Weight	239.29
XLogP	4.1
Topological Polar Surface Area	58.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	288

SMILES

C1=CC=C(C=C1)C(=O)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C14H9NOS/c16-13(10-6-2-1-3-7-10)14-15-11-8-4-5-9-12(11)17-14/h1-9H

InChIKey

HCIZWCSGIMQTDC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1629-75-0

CID: 318178

Formula: C14H9NOS

MW: 239.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	239.29
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	239.04048508
Monoisotopic Mass	239.04048508
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	288
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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