2-Chloro-N-{3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropylbenzamide | C14H13ClN3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KITB
FormulaC14H13ClN3O2S
IUPAC InChI Key
GJFLEXQYCGNBPK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14ClN3O2S/c1-9-8-17-14(21-9)18-12(19)6-7-16-13(20)10-4-2-3-5-11(10)15/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,18,19)
IUPAC Name
2-chloro-N-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
Common Name2-Chloro-N-{3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropylbenzamide
Canonical SMILES (Daylight)
O=C(Nc1ncc(s1)C)CCNC(=O)c1ccccc1Cl
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID320371
ChemSpider ID1858149
ChEMBL ID 1307291
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:02:47 (hh:mm:ss)

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