4-({[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl)aniline | C16H13ClN2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)04NE
FormulaC16H13ClN2S2
IUPAC InChI Key
DMMRBXZGVDHQTH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14ClN2S2/c17-12-3-1-11(2-4-12)16-19-14(10-21-16)9-20-15-7-5-13(18)6-8-15/h1-8H,9-10,18H2
IUPAC Name
Common Name4-({[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl)aniline
Canonical SMILES (Daylight)
Nc1ccc(cc1)SC[C]1=CSC(=[N]=1)c1ccc(cc1)Cl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274858
ChemSpider ID24717372
ChEMBL ID 517359
Visibility Public
Molecule Tags

Format

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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, 12:57:07 (hh:mm:ss)

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