Methyl3-methoxy-2-(3-oxo[1,2]thiazolo[5,4-b]pyridin-2(3H)-yl)benzoate | C15H12N2O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IIIY
FormulaC15H12N2O4S
IUPAC InChI Key
SSACBRYUZJBBMK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N2O4S/c1-20-11-7-3-5-9(15(19)21-2)12(11)17-14(18)10-6-4-8-16-13(10)22-17/h3-8,10H,1-2H3
IUPAC Name
methyl 3-methoxy-2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)benzoate
Common NameMethyl3-methoxy-2-(3-oxo[1,2]thiazolo[5,4-b]pyridin-2(3H)-yl)benzoate
Canonical SMILES (Daylight)
COc1cccc(c1n1sc2=[N]=[CH]=CC=c2c1=O)C(=O)OC
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID267484
ChemSpider ID8148640
ChEMBL ID 433167
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

The request failed:

X-Ray - Docking Files

The request failed:

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use