13-(2,1,3-benzothiadiazol-4-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase ID: 537635
• Molecular Formular: C15H11N5OS2
• Molecular Mass: 341.41074
• Monoisotopic Mass: 341.040502
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c2nsnc2ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1nsn3)n1c(n2)scc1
• InChI: InChI=1S/C15H11N5OS2/c21-12-6-9(8-2-1-3-10-13(8)19-23-18-10)14-11(7-16-12)17-15-20(14)4-5-22-15/h1-5,9H,6-7H2,(H,16,21)
• InChIKey: NKYKCNXLCXGTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(2,1,3-benzothiadiazol-4-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC Traditional name: 13-(2,1,3-benzothiadiazol-4-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(2,1,3-benzothiadiazol-4-yl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5262672
• LogD (pH = 7.4): 1.5314327
• Log P: 1.5314999
• Molar Refractivity: 99.2528 cm^3
• Polarizability: 33.90647 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -3.67
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 1