C21H14ClN3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9X2J
FormulaC21H14ClN3O4S
IUPAC InChI Key
HLLZUUCSAUBKTH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15ClN3O4S/c1-29-18-9-6-12(21-24-16-4-2-3-5-19(16)30-21)10-17(18)23-20(26)14-11-13(25(27)28)7-8-15(14)22/h2-11H,1H3,(H,23,26)(H,27,28)
IUPAC Name
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-chloro-5-nitrobenzamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1NC(=O)c1cc(ccc1Cl)[N+](=O)[O-])C1=[N]=[C]2=CC=CC=C2S1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820090
ChEMBL ID 2322971
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time5:06:34 (hh:mm:ss)

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