2-(Thiophen-2-yl)thiazole-4-carboxylicacid | C8H5NO2S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DAOG
FormulaC8H5NO2S2
IUPAC InChI Key
LGFBUBVVPVSWFL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H6NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3H,4H2,(H,10,11)
IUPAC Name
2-thiophen-2-yl-1,3-thiazole-4-carboxylic acid
Common Name2-(Thiophen-2-yl)thiazole-4-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)[C]1=CSC(=[N]=1)c1cccs1
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID45219
ChemSpider ID2056635
ChEMBL ID 1426654
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

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 Time16 days, 16:36:30 (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