{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl(2-thienyl)methanone | C15H13N3O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GBY0
FormulaC15H13N3O2S2
IUPAC InChI Key
KNTUDVVPJCEZRT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N3O2S2/c1-20-10-6-4-9(5-7-10)17-15-18-14(16)13(22-15)12(19)11-3-2-8-21-11/h2-8,17H,16H2,1H3
IUPAC Name
[4-amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl]-thiophen-2-ylmethanone
Common Name{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl(2-thienyl)methanone
Canonical SMILES (Daylight)
COc1ccc(cc1)NC1=[N]=[C](=C(S1)C(=O)c1cccs1)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335632
ChemSpider ID353706
ChEMBL ID 1978789
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 14:52:27 (hh:mm:ss)

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