N-(2-amino-1,3-benzothiazol-6-yl)furan-2-carboxamide

• ChemBase ID: 30434
• Molecular Formular: C12H9N3O2S
• Molecular Mass: 259.28376
• Monoisotopic Mass: 259.04154754
• SMILES: c1(nc2c(s1)cc(NC(=O)c1occc1)cc2)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)NC(=O)c1ccco1
• InChI: InChI=1S/C12H9N3O2S/c13-12-15-8-4-3-7(6-10(8)18-12)14-11(16)9-2-1-5-17-9/h1-6H,(H2,13,15)(H,14,16)
• InChIKey: BTIDZIJQYOAHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-1,3-benzothiazol-6-yl)furan-2-carboxamide
• IUPAC Traditional name: N-(2-amino-1,3-benzothiazol-6-yl)furan-2-carboxamide
• Synonyms: Furan-2-carboxylic acid (2-amino-benzothiazol-6-yl)-amide

Database IDs

• MDL Number: MFCD03872201
• PubChem SID: 160993741
• PubChem CID: 3155013

CALCULATED PROPERTIES

• Acid pKa: 9.390757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0820231
• LogD (pH = 7.4): 2.1162057
• Log P: 2.1209273
• Molar Refractivity: 69.2268 cm^3
• Polarizability: 26.243263 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false