5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE | C21H20N4O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RQLX
FormulaC21H20N4O4S2
IUPAC InChI Key
UXGUZFZBZPPZGL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2
IUPAC Name
Common Name5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE
Canonical SMILES (Daylight)
O=N(=O)c1cccc(c1)c1sc2c(c1)n1c(c2)c(=O)n(c1=S)CCCN1CCOCC1
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID313714
ChemSpider ID3668969
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:55:35 (hh:mm:ss)

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