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

• ChemBase ID: 261537
• Molecular Formular: C8H8N2O2S2
• Molecular Mass: 228.29132
• Monoisotopic Mass: 228.00271951
• SMILES: n1c2c(sc1N(C)C)cc(s2)C(=O)O
• Canonical SMILES: CN(c1nc2c(s1)cc(s2)C(=O)O)C
• InChI: InChI=1S/C8H8N2O2S2/c1-10(2)8-9-6-4(14-8)3-5(13-6)7(11)12/h3H,1-2H3,(H,11,12)
• InChIKey: QABBWHGWPVGGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445083
• PubChem SID: 164317447
• PubChem CID: 16228503

CALCULATED PROPERTIES

• Acid pKa: 3.2835937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3653848
• LogD (pH = 7.4): -0.86560875
• Log P: 2.5639477
• Molar Refractivity: 55.2854 cm^3
• Polarizability: 20.922785 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.617

Product Information

• Purity: 95%