C18H16ClN3O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MFTB
FormulaC18H16ClN3O3S2
IUPAC InChI Key
ZVVDHIUXJHHRHD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16ClN3O3S2/c1-24-11-7-8-14(15(9-11)25-2)20-16(23)10-26-18-21-17(22-27-18)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3,(H,20,23)
IUPAC Name
2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
Common Name
Canonical SMILES (Daylight)
COc1cc(OC)ccc1NC(=O)CSC1=[N]=[C](=NS1)c1ccccc1Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713877
ChEMBL ID 607080
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:12:25 (hh:mm:ss)

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