C18H18N2OS5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)66AO
FormulaC18H18N2OS5
IUPAC InChI Key
GHNYZHCIEGHOSU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2OS5/c1-10-4-5-12-11(8-10)14-15(25-26-16(14)22)18(2,3)20(12)13(21)9-24-17-19-6-7-23-17/h4-5,8H,6-7,9H2,1-3H3
IUPAC Name
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)c1c(=S)ssc1C(N2C(=O)CSC1=NCCS1)(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805225
ChEMBL ID 1595409
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time5:05:44 (hh:mm:ss)

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