2-amino-4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 543321
• Molecular Formular: C14H14N4OS2
• Molecular Mass: 318.41716
• Monoisotopic Mass: 318.06090309
• SMILES: n1c(sc2c1c(cc(C(=O)NCc1nc(sc1)C)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C14H14N4OS2/c1-7-3-9(4-11-12(7)18-14(15)21-11)13(19)16-5-10-6-20-8(2)17-10/h3-4,6H,5H2,1-2H3,(H2,15,18)(H,16,19)
• InChIKey: ZGEJJXYDQNINSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1111436
• LogD (pH = 7.4): 2.1439018
• Log P: 2.144336
• Molar Refractivity: 84.0582 cm^3
• Polarizability: 32.339493 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.2
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3