2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)sulfanyl]-1,3-benzothiazole

• ChemBase ID: 200394
• Molecular Formular: C22H20N2O3S2
• Molecular Mass: 424.5358
• Monoisotopic Mass: 424.09153451
• SMILES: c12c(c3c(cc1CCN(C2C#CCSc1nc2c(s1)cccc2)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCSc2nc3c(s2)cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C22H20N2O3S2/c1-24-10-9-14-12-17-20(27-13-26-17)21(25-2)19(14)16(24)7-5-11-28-22-23-15-6-3-4-8-18(15)29-22/h3-4,6,8,12,16H,9-11,13H2,1-2H3
• InChIKey: AFLVWZIUIJSHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)sulfanyl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)sulfanyl]-1,3-benzothiazole

Database IDs

• PubChem SID: 164256304
• PubChem CID: 3794195

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4281235
• LogD (pH = 7.4): 5.0843115
• Log P: 5.1043406
• Molar Refractivity: 115.8151 cm^3
• Polarizability: 45.7835 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds