C18H17N5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BBHR
FormulaC18H17N5O2S
IUPAC InChI Key
CEKLHHRVBIXNKT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N5O2S/c1-11-16(23-8-4-7-19-17(23)20-11)14-10-26-18(22-14)21-13-9-12(24-2)5-6-15(13)25-3/h4-10,21H,1-3H3
IUPAC Name
N-(2,5-dimethoxyphenyl)-4-(2-methylimidazo[3,2-a]pyrimidin-3-yl)-1,3-thiazol-2-amine
Common Name
Canonical SMILES (Daylight)
C[C]1=C(N2[C](=[N]=1)=[N]=CC=C2)[C]1=CSC(=[N]=1)Nc1cc(OC)ccc1OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727243
ChEMBL ID 1494813
Visibility Public
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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 Time2:58:05 (hh:mm:ss)

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