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ML 086 (CID-1674999)

CAT: 0013-GTR19154065-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154065-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML 086 is a potent, specific inhibitor of phosphatase PHOSPHO1 with IC50 of 139 nM, with no activity against TNAP (IC50>100 uM) .
CAS Number
1177148-36-5
Purity
>98%
Smiles
C (N (C) C) (=O) C1=CC=CC (N2C (=O) C3=CC=CC=C3S2) =C1
Molecular Formula
C16H14N2O2S
Molecular Weight
298.36
Notes
For research use only.

Chemical Information

N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzamide

N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzamide is a member of benzothiazoles.

CAS Number1177148-36-5
PubChem CID16749996
IUPAC NameN,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzamide
Molecular FormulaC16H14N2O2S
Molecular Weight298.4
XLogP2.5
Topological Polar Surface Area65.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity427
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N2C(=O)C3=CC=CC=C3S2
InChI
InChI=1S/C16H14N2O2S/c1-17(2)15(19)11-6-5-7-12(10-11)18-16(20)13-8-3-4-9-14(13)21-18/h3-10H,1-2H3
InChIKey
TUPPZGFKINLCEX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzamide
CAS: 1177148-36-5
CID: 16749996
Formula: C16H14N2O2S
MW: 298.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.4
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass298.07759887
Monoisotopic Mass298.07759887
Topological Polar Surface Area65.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity427
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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