C16H13N3O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OSPR
FormulaC16H13N3O2S2
IUPAC InChI Key
LOITXAOHXRBTRZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13N3O2S2/c20-14(21)9-11-1-3-12(4-2-11)10-22-16-19-18-15(23-16)13-5-7-17-8-6-13/h1-8H,9-10H2,(H,20,21)
IUPAC Name
2-[4-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]acetic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)Cc1ccc(cc1)CSc1nnc(s1)C1=CC=[N]=[CH]=C1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID351097
ChEMBL ID 290211
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 20:05:49 (hh:mm:ss)

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