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- ChemComp-SD8: 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SD8
NameName: 2-[4-(2H-1,4-benzothiazine-3-yl)-piperazine-1-ly]-1,3-thiazole-4-carboxylic acid ethylester
Synonyms: SDZ 880-061

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Chemical information

Composition
Formula: C18H20N4O2S2 / Number of atoms: 46 / Formula weight: 388.507 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: SD8
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OCC)c1nc(sc1)N4CCN(C2=Nc3c(SC2)cccc3)CC4
CACTVS 3.341CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3
OpenEye OEToolkits 1.5.0CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3
OpenEye OEToolkits 1.5.0CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3

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InChI

InChI 1.03InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3

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InChIKey

InChI 1.03AQJQFCRTSWIUCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
OpenEye OEToolkits 1.5.0ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

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PDB entries

Showing all 1 items

PDB-1vrh:
HRV14/SDZ 880-061 COMPLEX

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