N-(2-aminoethyl)-1,3-benzothiazole-2-carboxamide

• ChemBase ID: 124384
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c1(nc2c(s1)cccc2)C(=O)NCCN
• Canonical SMILES: NCCNC(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C10H11N3OS/c11-5-6-12-9(14)10-13-7-3-1-2-4-8(7)15-10/h1-4H,5-6,11H2,(H,12,14)
• InChIKey: OSJMFPLHPOVLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1,3-benzothiazole-2-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)-1,3-benzothiazole-2-carboxamide
• Synonyms: N-(2-aminoethyl)benzo[d]thiazole-2-carboxamide

Database IDs

• PubChem SID: 162218737
• PubChem CID: 30343495

CALCULATED PROPERTIES

• Acid pKa: 12.6087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1733773
• LogD (pH = 7.4): -0.9793771
• Log P: 0.76834923
• Molar Refractivity: 58.5308 cm^3
• Polarizability: 23.68583 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true