C18H17N3O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KEWG
FormulaC18H17N3O2S2
IUPAC InChI Key
CMNKHKYPFIVLLC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O2S2/c1-18(2,3)13-9-19-14(23-13)11-24-15-10-20-17(25-15)21-16(22)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,21,22)
IUPAC Name
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzamide
Common Name
Canonical SMILES (Daylight)
O=C(c1ccccc1)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C
Number of atoms42
Net Charge-2
Forcefieldmultiple
Molecule ID1769312
ChEMBL ID 48796
Visibility Public
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1H NMR Spectrum

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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 Time4:07:38 (hh:mm:ss)

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