1-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 560429
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc2c(nc(s2)N)c(c1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C13H13N3O3S/c1-6-2-8(4-9-11(6)15-13(14)20-9)16-5-7(12(18)19)3-10(16)17/h2,4,7H,3,5H2,1H3,(H2,14,15)(H,18,19)
• InChIKey: SPTWZEUKJWKYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8910718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.044319227
• LogD (pH = 7.4): -1.6450797
• Log P: 0.18384983
• Molar Refractivity: 73.3037 cm^3
• Polarizability: 28.749386 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.26
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 2