C19H16N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MS48
FormulaC19H16N5O3S2
IUPAC InChI Key
MAAUGCGFUCVFNI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N5O3S2/c1-3-8-24-17(14-10-12-5-4-6-13(26-2)16(12)27-14)22-23-19(24)29-11-15(25)21-18-20-7-9-28-18/h3-7,9-10H,1,8,11H2,2H3,(H,20,21,25)
IUPAC Name
2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
Common Name
Canonical SMILES (Daylight)
C=CCn1c(SCC(=O)Nc2nccs2)nnc1c1cc2c(o1)c(OC)ccc2
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1937114
ChEMBL ID 1550503
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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Data

Current Processing StateCompleted
Total Processing Time3:48:06 (hh:mm:ss)

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