(5R)-5-[(1,3-Benzothiazol-2-ylsulfanyl)acetyl]-5-methyldihydro-2(3H)-furanone | C14H13NO3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1RZW
FormulaC14H13NO3S2
IUPAC InChI Key
BAQDUOYDPISGFF-LNUXAPHWSA-N
IUPAC InChI
InChI=1S/C14H14NO3S2/c1-14(7-6-12(17)18-14)11(16)8-19-13-15-9-4-2-3-5-10(9)20-13/h2-5,10H,6-8H2,1H3/t10?,14-/m1/s1
IUPAC Name
(5R)-5-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-5-methyloxolan-2-one
Common Name(5R)-5-[(1,3-Benzothiazol-2-ylsulfanyl)acetyl]-5-methyldihydro-2(3H)-furanone
Canonical SMILES (Daylight)
O=C1CC[C@](O1)(C)C(=O)CSC1=[N]=[C]2=CC=CC=C2S1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249351
ChemSpider ID1543908
ChEMBL ID 1625045
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 Time1 day, 4:39:14 (hh:mm:ss)

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