2-{[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-1,3-benzothiazole hydrochloride

• ChemBase ID: 186476
• Molecular Formular: C26H24ClN3OS2
• Molecular Mass: 494.07126
• Monoisotopic Mass: 493.10493208
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)CSc1nc2c(s1)cccc2)cccc3.Cl
• Canonical SMILES: COc1ccc(cc1CSc1nc2c(s1)cccc2)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C26H23N3OS2.ClH/c1-30-22-11-10-16(14-17(22)15-31-26-29-21-8-4-5-9-23(21)32-26)24-25-19(12-13-27-24)18-6-2-3-7-20(18)28-25;/h2-11,14,24,27-28H,12-13,15H2,1H3;1H
• InChIKey: HBFPCQMUVOCLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-1,3-benzothiazole hydrochloride
• IUPAC Traditional name: 2-{[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}-1,3-benzothiazole hydrochloride

Database IDs

• PubChem SID: 164242386
• PubChem CID: 2902755

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.651844
• LogD (pH = 7.4): 5.3743186
• Log P: 6.2902036
• Molar Refractivity: 132.2903 cm^3
• Polarizability: 53.761192 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds