2-[(2-methylphenyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylic acid

• ChemBase ID: 263628
• Molecular Formular: C13H10N2O2S2
• Molecular Mass: 290.3607
• Monoisotopic Mass: 290.01836957
• SMILES: n1c2c(cc(s2)C(=O)O)sc1Nc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Nc1sc2c(n1)sc(c2)C(=O)O
• InChI: InChI=1S/C13H10N2O2S2/c1-7-4-2-3-5-8(7)14-13-15-11-9(19-13)6-10(18-11)12(16)17/h2-6H,1H3,(H,14,15)(H,16,17)
• InChIKey: GITXYRHFPBVZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(2-methylphenyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylic acid
• Synonyms: 2-[(2-methylphenyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD08444740
• PubChem SID: 164319538
• PubChem CID: 16228178

CALCULATED PROPERTIES

• Acid pKa: 3.2837167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.210676
• LogD (pH = 7.4): 0.9796912
• Log P: 4.409251
• Molar Refractivity: 74.3842 cm^3
• Polarizability: 28.519747 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 4.906

Product Information

• Purity: 95%