6-(pyrrolidine-1-carbonyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 124367
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c1(nc2c(s1)cc(C(=O)N1CCCC1)cc2)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)C(=O)N1CCCC1
• InChI: InChI=1S/C12H13N3OS/c13-12-14-9-4-3-8(7-10(9)17-12)11(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H2,13,14)
• InChIKey: VZBQNKTUVDZSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidine-1-carbonyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(pyrrolidine-1-carbonyl)-1,3-benzothiazol-2-amine
• Synonyms: (2-aminobenzo[d]thiazol-6-yl)(pyrrolidin-1-yl)methanone

Database IDs

• PubChem SID: 162218720
• PubChem CID: 28689602

CALCULATED PROPERTIES

• Acid pKa: 16.242428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6552038
• LogD (pH = 7.4): 1.6723622
• Log P: 1.6725857
• Molar Refractivity: 67.7152 cm^3
• Polarizability: 26.22379 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true