(1S,9R)-11-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227574
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C1)scc2
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)nc2n1ccs2
• InChI: InChI=1S/C18H18N4O2S/c23-16-3-1-2-15-13-6-12(9-22(15)16)8-20(10-13)11-14-7-17(24)21-4-5-25-18(21)19-14/h1-5,7,12-13H,6,8-11H2
• InChIKey: XIGIBFSEBMFGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-({5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283484
• PubChem CID: 71754702

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5045136
• LogD (pH = 7.4): 0.19700512
• Log P: 0.6641479
• Molar Refractivity: 101.1398 cm^3
• Polarizability: 37.047436 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds