4-(3-Fluorobenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylicacid | C16H11FNO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FSTJ
FormulaC16H11FNO3S
IUPAC InChI Key
IHPSKCQQKBVUMS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12FNO3S/c17-12-3-1-2-10(6-12)8-18-13-7-11(16(20)21)4-5-14(13)22-9-15(18)19/h1-7H,8-9H2,(H,20,21)
IUPAC Name
4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
Common Name4-(3-Fluorobenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylicacid
Canonical SMILES (Daylight)
Fc1cccc(c1)CN1C(=O)CSc2c1cc(cc2)C(=O)O
Number of atoms33
Net Charge-1
Forcefieldmultiple
Molecule ID283902
ChemSpider ID2586573
ChEMBL ID 1495236
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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