6-(2-amino-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 122701
• Molecular Formular: C12H11N3O2S
• Molecular Mass: 261.29964
• Monoisotopic Mass: 261.05719761
• SMILES: N1(c2cc(c3nc(sc3)N)ccc2OCC1=O)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)c1csc(n1)N
• InChI: InChI=1S/C12H11N3O2S/c1-15-9-4-7(8-6-18-12(13)14-8)2-3-10(9)17-5-11(15)16/h2-4,6H,5H2,1H3,(H2,13,14)
• InChIKey: STHIZLTYZQLTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(2-amino-1,3-thiazol-4-yl)-4-methyl-2H-1,4-benzoxazin-3-one
• Synonyms: 6-(2-aminothiazol-4-yl)-4-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• PubChem SID: 162217054
• PubChem CID: 3087438

CALCULATED PROPERTIES

• Acid pKa: 16.70455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1503879
• LogD (pH = 7.4): 1.1656739
• Log P: 1.1658726
• Molar Refractivity: 68.0873 cm^3
• Polarizability: 26.855825 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true