8,9-dimethoxy-10b-methyl-2H,3H,5H,6H,10bH-[1,3]thiazolo[2,3-a]isoquinolin-3-one

• ChemBase ID: 213405
• Molecular Formular: C14H17NO3S
• Molecular Mass: 279.35468
• Monoisotopic Mass: 279.09291441
• SMILES: C12(N(C(=O)CS2)CCc2c1cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2(C)SCC1=O
• InChI: InChI=1S/C14H17NO3S/c1-14-10-7-12(18-3)11(17-2)6-9(10)4-5-15(14)13(16)8-19-14/h6-7H,4-5,8H2,1-3H3
• InChIKey: FCZXUSJRKYUTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dimethoxy-10b-methyl-2H,3H,5H,6H,10bH-[1,3]thiazolo[2,3-a]isoquinolin-3-one
• IUPAC Traditional name: 8,9-dimethoxy-10b-methyl-2H,5H,6H-[1,3]thiazolo[2,3-a]isoquinolin-3-one

Database IDs

• PubChem SID: 164269315
• PubChem CID: 4967218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5707395
• LogD (pH = 7.4): 1.5707395
• Log P: 1.5707395
• Molar Refractivity: 75.5261 cm^3
• Polarizability: 29.242262 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds