7-hydroxy-6-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 215863
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(c(=O)n2c(nc1O)SCC2)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)nc3n(c1=O)CCS3)[nH]c1c2cccc1
• InChI: InChI=1S/C18H18N4O2S/c1-21-7-6-11-10-4-2-3-5-12(10)19-14(11)15(21)13-16(23)20-18-22(17(13)24)8-9-25-18/h2-5,15,19,23H,6-9H2,1H3
• InChIKey: ACSXMXYDCFUEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-hydroxy-6-{2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Database IDs

• PubChem SID: 164271773
• PubChem CID: 16406388

CALCULATED PROPERTIES

• Acid pKa: 7.6408663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.020146
• LogD (pH = 7.4): 2.2338865
• Log P: 2.3294892
• Molar Refractivity: 108.0934 cm^3
• Polarizability: 38.606487 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds