ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 6150
• Molecular Formular: C18H20N4O2S2
• Molecular Mass: 388.507
• Monoisotopic Mass: 388.1027679
• SMILES: C1(=Nc2c(cccc2)SC1)N1CCN(CC1)c1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)N1CCN(CC1)C1=Nc2c(SC1)cccc2
• InChI: InChI=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
• InChIKey: AQJQFCRTSWIUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
• Synonyms: 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER

Database IDs

• PubChem SID: 99445011; 160969575
• PubChem CID: 5189

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.95365
• LogD (pH = 7.4): 3.267824
• Log P: 3.2738523
• Molar Refractivity: 107.3825 cm^3
• Polarizability: 39.633144 Å^3
• Polar Surface Area: 58.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.6
• LOG S: -3.52
• Solubility (Water): 1.18e-01 g/l

DETAILS

DrugBank - DB08540

Drug information: experimental