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LS-33590 - Compound Summary (CID 640880)

Depositor-Supplied Synonyms: (Total: 4)
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LS-33590
2-benzoyl-1,2-benzisothiazol-3(2H)-one
1,2-benzisothiazol-3(2H)-one, 2-benzoyl-
InChI=1/C14H9NO2S/c16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15/h1-9


Properties Computed from Structure:
Molecular Weight255.29176 [g/mol]
Molecular FormulaC14H9NO2S
XLogP3-AA2.9
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count1
Exact Mass255.035399
MonoIsotopic Mass255.035399
Topological Polar Surface Area37.4
Heavy Atom Count18
Formal Charge0
Complexity352
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-(benzoyl)-1,2-benzothiazol-3-one
Canonical SMILES: C1=CC=C(C=C1)C(=O)N2C(=O)C3=CC=CC=C3S2
InChI: InChI=1S/C14H9NO2S/c16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-
15/h1-9H
InChIKey: WHAFQSPDQFNSPQ-UHFFFAOYSA-N


Compound Information:
CID 640880   
Create Date: 2006-01-25


Similar Compounds: 47 Links
Similar Conformers: 3995 Links    View Conformers


Substance Information:
Substances: 4 Links

Category: [for same structure substances]
Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID 8705772 - External ID: 640880
   LeadScope ( 1 )
SID 49883537 - External ID: LS-33590

Physical Properties: 1 Link
   NMRShiftDB ( 1 )
SID 593323 - External ID: 10023849

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43762907 - External ID: 556216
     

2D

3D
Compound ID640880
Molecular Weight255.29176 [g/mol]
Molecular FormulaC14H9NO2S
XLogP3-AA2.9
H-Bond Donor0
H-Bond Acceptor2


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