2-amino-8-(2,1,3-benzothiadiazol-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 544658
• Molecular Formular: C13H11N5OS2
• Molecular Mass: 317.38934
• Monoisotopic Mass: 317.040502
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c2nsnc2ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1nsn3)sc(n2)N
• InChI: InChI=1S/C13H11N5OS2/c14-13-16-9-5-15-10(19)4-7(12(9)20-13)6-2-1-3-8-11(6)18-21-17-8/h1-3,7H,4-5H2,(H2,14,16)(H,15,19)
• InChIKey: NSRFBHOAXZBGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-(2,1,3-benzothiadiazol-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 2-amino-8-(2,1,3-benzothiadiazol-4-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 2-amino-8-(2,1,3-benzothiadiazol-4-yl)-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.07
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4
• H Donor: 2
• Log P: 0.29

JChem

• Molar Refractivity: 81.0871 cm^3
• Polarizability: 31.186243 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.0698595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.500245
• LogD (pH = 7.4): 1.5158004
• Log P: 1.5160037