C19H18ClN3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GQ9K
FormulaC19H18ClN3O2S
IUPAC InChI Key
IORHFETYGCWYEQ-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C19H18ClN3O2S/c20-15-9-5-4-8-14(15)18(25)22-16(13-6-2-1-3-7-13)12-17(24)23-19-21-10-11-26-19/h1-9,16H,10-12H2,(H,22,25)(H,21,23,24)/t16-/m0/s1
IUPAC Name
2-chloro-N-[(1S)-3-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
Common Name
Canonical SMILES (Daylight)
O=C(C[C@@H](c1ccccc1)NC(=O)c1ccccc1Cl)NC1=NCCS1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805244
ChEMBL ID 1595720
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 Time4:12:06 (hh:mm:ss)

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