4-amino-N-(1,3-benzothiazol-2-yl)benzamide

• ChemBase ID: 113680
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: c1(nc2c(s1)cccc2)NC(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H11N3OS/c15-10-7-5-9(6-8-10)13(18)17-14-16-11-3-1-2-4-12(11)19-14/h1-8H,15H2,(H,16,17,18)
• InChIKey: AKZCUWIRBSFXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1,3-benzothiazol-2-yl)benzamide
• IUPAC Traditional name: 4-amino-N-(1,3-benzothiazol-2-yl)benzamide
• Synonyms: 4-Amino-N-benzothiazol-2-yl-benzamide

Database IDs

• CAS Number: 36855-80-8
• MDL Number: MFCD00781842
• PubChem SID: 162100528
• PubChem CID: 37560

CALCULATED PROPERTIES

• Acid pKa: 9.876704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.060022
• LogD (pH = 7.4): 3.059298
• Log P: 3.0606806
• Molar Refractivity: 76.8359 cm^3
• Polarizability: 29.380093 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.602

Product Information

• Purity: 95+%