C15H19N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L879
FormulaC15H19N5O3S2
IUPAC InChI Key
MPKZSMUDAYJSDZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H19N5O3S2/c1-3-23-12(22)6-10-7-24-14(16-10)17-11(21)8-25-15-19-18-13(20(15)2)9-4-5-9/h7,9H,3-6,8H2,1-2H3,(H,17,21)
IUPAC Name
ethyl 2-[2-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C[C]1=CSC(=[N]=1)NC(=O)CSc1nnc(n1C)C1CC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801168
ChEMBL ID 1511167
Visibility Public
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NMR Parameters

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 Time6:46:06 (hh:mm:ss)

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