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CH 102

CAT: 0013-GTR19195119-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195119-02Size:50 mg
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Description
CH 102
CAS Number
55393-37-8
Smiles
C (#N) C1=C2C=3C (=CC (OC) =C (OC) C3) CCN2C (=N) S1
Molecular Formula
C14H13N3O2S
Molecular Weight
287.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CH 102
CAS Number55393-37-8
PubChem CID162777
IUPAC Name3-imino-8,9-dimethoxy-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinoline-1-carbonitrile
Molecular FormulaC14H13N3O2S
Molecular Weight287.34
XLogP2.1
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity510
SMILES
COC1=C(C=C2C(=C1)CCN3C2=C(SC3=N)C#N)OC
InChI
InChI=1S/C14H13N3O2S/c1-18-10-5-8-3-4-17-13(9(8)6-11(10)19-2)12(7-15)20-14(17)16/h5-6,16H,3-4H2,1-2H3
InChIKey
NKOJJXLZHFCSHK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CH 102
CAS: 55393-37-8
CID: 162777
Formula: C14H13N3O2S
MW: 287.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight287.34
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass287.07284784
Monoisotopic Mass287.07284784
Topological Polar Surface Area94.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity510
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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