6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 122732
• Molecular Formular: C13H13N3O2S
• Molecular Mass: 275.32622
• Monoisotopic Mass: 275.07284767
• SMILES: c1(nc(sc1C)N)c1cc2N(C(=O)COc2cc1)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)c1nc(sc1C)N
• InChI: InChI=1S/C13H13N3O2S/c1-7-12(15-13(14)19-7)8-3-4-10-9(5-8)16(2)11(17)6-18-10/h3-5H,6H2,1-2H3,(H2,14,15)
• InChIKey: KLDYXBZCQQGSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-methyl-2H-1,4-benzoxazin-3-one
• Synonyms: 6-(2-amino-5-methylthiazol-4-yl)-4-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• PubChem SID: 162217085
• PubChem CID: 9124843

CALCULATED PROPERTIES

• Acid pKa: 17.667894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7599162
• LogD (pH = 7.4): 1.8110385
• Log P: 1.8117334
• Molar Refractivity: 73.1436 cm^3
• Polarizability: 28.613382 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true