2-amino-7-methoxy-4H-[1,3]thiazino[5,6-c]quinolin-4-one

• ChemBase ID: 123215
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• SMILES: n1c(=O)c2c(sc1N)c1c(nc2)c(OC)ccc1
• Canonical SMILES: COc1cccc2c1ncc1c2sc(nc1=O)N
• InChI: InChI=1S/C12H9N3O2S/c1-17-8-4-2-3-6-9(8)14-5-7-10(6)18-12(13)15-11(7)16/h2-5H,1H3,(H2,13,15,16)
• InChIKey: QELQUYGOHDTGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-methoxy-4H-[1,3]thiazino[5,6-c]quinolin-4-one
• IUPAC Traditional name: 2-amino-7-methoxy-[1,3]thiazino[5,6-c]quinolin-4-one
• Synonyms: 2-amino-7-methoxy-4H-[1,3]thiazino[5,6-c]quinolin-4-one

Database IDs

• PubChem SID: 162217568
• PubChem CID: 33730634

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.208755
• LogD (pH = 7.4): 1.2087609
• Log P: 1.208761
• Molar Refractivity: 68.8525 cm^3
• Polarizability: 27.39272 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true