N-(6-chloro-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide

• ChemBase ID: 312962
• Molecular Formular: C18H17ClN2O3S
• Molecular Mass: 376.85718
• Monoisotopic Mass: 376.06484109
• SMILES: c1(cc(c(cc1)OC)OC)CCC(=O)Nc1sc2c(n1)ccc(c2)Cl
• Canonical SMILES: COc1cc(CCC(=O)Nc2nc3c(s2)cc(cc3)Cl)ccc1OC
• InChI: InChI=1S/C18H17ClN2O3S/c1-23-14-7-3-11(9-15(14)24-2)4-8-17(22)21-18-20-13-6-5-12(19)10-16(13)25-18/h3,5-7,9-10H,4,8H2,1-2H3,(H,20,21,22)
• InChIKey: LXFKEVQQSKQXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide
• Synonyms: KY02111

Database IDs

• CAS Number: 1118807-13-8

CALCULATED PROPERTIES

• Acid pKa: 10.730954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.60304
• LogD (pH = 7.4): 4.6028504
• Log P: 4.6030426
• Molar Refractivity: 98.5191 cm^3
• Polarizability: 38.865387 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: beta-catenin; Wnt

Product Information

• Salt Data: Free Base