2-amino-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 124150
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: C(=O)(Nc1nccs1)c1c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1N)Nc1nccs1
• InChI: InChI=1S/C10H9N3OS/c11-8-4-2-1-3-7(8)9(14)13-10-12-5-6-15-10/h1-6H,11H2,(H,12,13,14)
• InChIKey: DVXPHPFMFVWGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 2-amino-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: 2-amino-N-(thiazol-2-yl)benzamide; 2-amino-N-1,3-thiazol-2-ylbenzamide

Database IDs

• CAS Number: 33373-89-6
• MDL Number: MFCD02018096
• PubChem SID: 162218503
• PubChem CID: 847246

CALCULATED PROPERTIES

• Acid pKa: 9.684872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2290928
• LogD (pH = 7.4): 2.2292426
• Log P: 2.2292476
• Molar Refractivity: 60.9736 cm^3
• Polarizability: 21.890413 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true