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

• ChemBase ID: 249935
• Molecular Formular: C12H8N2O2S2
• Molecular Mass: 276.33412
• Monoisotopic Mass: 276.00271951
• SMILES: n1c2c(cc(s2)C(=O)O)sc1Nc1ccccc1
• Canonical SMILES: OC(=O)c1cc2c(s1)nc(s2)Nc1ccccc1
• InChI: InChI=1S/C12H8N2O2S2/c15-11(16)9-6-8-10(17-9)14-12(18-8)13-7-4-2-1-3-5-7/h1-6H,(H,13,14)(H,15,16)
• InChIKey: JELLTOYBWRCVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07700571
• PubChem SID: 164305845
• PubChem CID: 4962794

CALCULATED PROPERTIES

• Acid pKa: 3.283718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6972547
• LogD (pH = 7.4): 0.4662691
• Log P: 3.8958297
• Molar Refractivity: 69.343 cm^3
• Polarizability: 26.76303 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.407

Product Information

• Purity: 95%