3-(1,3-benzothiazol-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide

• ChemBase ID: 862336
• Molecular Formular: C16H17N3OS3
• Molecular Mass: 363.52068
• Monoisotopic Mass: 363.05337518
• SMILES: n1c(sc2c1cccc2)CCC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N3OS3/c1-21-10-16-18-11(9-22-16)8-17-14(20)6-7-15-19-12-4-2-3-5-13(12)23-15/h2-5,9H,6-8,10H2,1H3,(H,17,20)
• InChIKey: LLPYGHFKFPSTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6793566
• LogD (pH = 7.4): 2.679508
• Log P: 2.6795099
• Molar Refractivity: 95.4013 cm^3
• Polarizability: 38.31143 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.22
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 7