N-(6-amino-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide

• ChemBase ID: 259103
• Molecular Formular: C13H11N3OS2
• Molecular Mass: 289.37594
• Monoisotopic Mass: 289.03435399
• SMILES: c1(nc2c(s1)cc(N)cc2)NC(=O)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)Nc1sc2c(n1)ccc(c2)N
• InChI: InChI=1S/C13H11N3OS2/c1-7-2-5-10(18-7)12(17)16-13-15-9-4-3-8(14)6-11(9)19-13/h2-6H,14H2,1H3,(H,15,16,17)
• InChIKey: KQTAGULGTOGVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(6-amino-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
• Synonyms: N-(6-amino-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide

Database IDs

• MDL Number: MFCD09805280
• PubChem SID: 164315013
• PubChem CID: 18073090

CALCULATED PROPERTIES

• Acid pKa: 8.650963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6183903
• LogD (pH = 7.4): 3.596917
• Log P: 3.619423
• Molar Refractivity: 78.7821 cm^3
• Polarizability: 29.805841 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%