(2Z)-3-(4-Chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2(3H)-imine | C16H13ClN2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CJOT
FormulaC16H13ClN2S
IUPAC InChI Key
KDPLWJOCZRJRHL-VLGSPTGOSA-N
IUPAC InChI
InChI=1S/C16H13ClN2S/c1-11-2-4-12(5-3-11)15-10-20-16(18)19(15)14-8-6-13(17)7-9-14/h2-10,18H,1H3/b18-16-
IUPAC Name
Common Name(2Z)-3-(4-Chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2(3H)-imine
Canonical SMILES (Daylight)
Cc1ccc(cc1)c1csc(=N)n1c1ccc(cc1)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230083
ChemSpider ID2085035
ChEMBL ID 51993
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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Current Processing StateCompleted
Total Processing Time1 day, 7:42:13 (hh:mm:ss)

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