[2,3-Dichloro-4-(1,1-dioxido-1,2-benzothiazol-3-yl)phenoxy]aceticacid | C15H9Cl2NO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CMEW
FormulaC15H9Cl2NO5S
IUPAC InChI Key
CRKQABGEVJPCCG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H9Cl2NO5S/c16-13-9(5-6-10(14(13)17)23-7-12(19)20)15-8-3-1-2-4-11(8)24(21,22)18-15/h1-6H,7H2,(H,19,20)
IUPAC Name
Common Name[2,3-Dichloro-4-(1,1-dioxido-1,2-benzothiazol-3-yl)phenoxy]aceticacid
Canonical SMILES (Daylight)
OC(=O)COc1ccc(c(c1Cl)Cl)C1=NS(=O)(=O)c2c1cccc2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID229082
ChemSpider ID23122960
ChEMBL ID 25283
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 1:17:15 (hh:mm:ss)

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