2-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-1H-indol-3-yl]ethan-1-amine

• ChemBase ID: 130180
• Molecular Formular: C15H13ClN4O2S2
• Molecular Mass: 380.87232
• Monoisotopic Mass: 380.01684536
• SMILES: NCCc1cn(c2ccccc12)S(=O)(=O)c1c(Cl)nc2sccn12
• Canonical SMILES: NCCc1cn(c2c1cccc2)S(=O)(=O)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2
• InChIKey: RYBOXBBYCVOYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-1H-indol-3-yl]ethan-1-amine
• IUPAC Traditional name: 2-(1-{6-chloroimidazo[2,1-b][1,3]thiazol-5-ylsulfonyl}indol-3-yl)ethanamine
• Synonyms: WAY-181,187

Database IDs

• CAS Number: ?
• PubChem SID: 162224464
• PubChem CID: 10150497
• CHEMBL: 392760
• Wikipedia Title: WAY-181,187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9305394
• LogD (pH = 7.4): 0.39604408
• Log P: 2.3838
• Molar Refractivity: 105.967 cm^3
• Polarizability: 38.047337 Å^3
• Polar Surface Area: 82.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true