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

• ChemBase ID: 682204
• Molecular Formular: C15H15N3O2S2
• Molecular Mass: 333.4285
• Monoisotopic Mass: 333.06056874
• SMILES: n1c(sc2c1c(cc(C(=O)NCC(c1sccc1)O)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCC(c1cccs1)O
• InChI: InChI=1S/C15H15N3O2S2/c1-8-5-9(6-12-13(8)18-15(16)22-12)14(20)17-7-10(19)11-3-2-4-21-11/h2-6,10,19H,7H2,1H3,(H2,16,18)(H,17,20)
• InChIKey: GXUKCCMAHRQVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.637517
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5312772
• LogD (pH = 7.4): 2.56313
• Log P: 2.563553
• Molar Refractivity: 87.7837 cm^3
• Polarizability: 33.9192 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.84
• LOG S: -3.2
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4