2-amino-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 406325
• Molecular Formular: C14H14N4OS2
• Molecular Mass: 318.41716
• Monoisotopic Mass: 318.06090309
• SMILES: n1c(sc2c1cc(C(=O)N(Cc1nc(cs1)C)C)cc2)N
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1ccc2c(c1)nc(s2)N)C
• InChI: InChI=1S/C14H14N4OS2/c1-8-7-20-12(16-8)6-18(2)13(19)9-3-4-11-10(5-9)17-14(15)21-11/h3-5,7H,6H2,1-2H3,(H2,15,17)
• InChIKey: CLEQIITWZYNBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-amino-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.231903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8487629
• LogD (pH = 7.4): 1.8545169
• Log P: 1.8545908
• Molar Refractivity: 83.9137 cm^3
• Polarizability: 32.415943 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -4.06
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3