bis(2-(pyrrolidin-2-yl)-1,3-benzothiazole); oxalic acid

• ChemBase ID: 23942
• Molecular Formular: C24H26N4O4S2
• Molecular Mass: 498.61764
• Monoisotopic Mass: 498.13954733
• SMILES: c1(C2CCCN2)nc2c(s1)cccc2.C(=O)(O)C(=O)O.c1(C2CCCN2)nc2c(s1)cccc2
• Canonical SMILES: C1CNC(C1)c1nc2c(s1)cccc2.C1CNC(C1)c1nc2c(s1)cccc2.OC(=O)C(=O)O
• InChI: InChI=1S/2C11H12N2S.C2H2O4/c2*1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9;3-1(4)2(5)6/h2*1-2,4,6,9,12H,3,5,7H2;(H,3,4)(H,5,6)
• InChIKey: YUDPWRRKRDJCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-(pyrrolidin-2-yl)-1,3-benzothiazole); oxalic acid
• IUPAC Traditional name: bis(2-(pyrrolidin-2-yl)-1,3-benzothiazole); oxalic acid
• Synonyms: 2-Pyrrolidin-2-yl-benzothiazole hemioxalate

Database IDs

• MDL Number: MFCD09997555
• PubChem SID: 160987249
• PubChem CID: 46735893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7427924
• LogD (pH = 7.4): 0.59570765
• Log P: 2.3627408
• Molar Refractivity: 56.99 cm^3
• Polarizability: 23.807055 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false