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

• ChemBase ID: 261536
• Molecular Formular: C10H12N2O2S2
• Molecular Mass: 256.34448
• Monoisotopic Mass: 256.03401963
• SMILES: n1c2c(sc1N(CC)CC)cc(s2)C(=O)O
• Canonical SMILES: CCN(c1sc2c(n1)sc(c2)C(=O)O)CC
• InChI: InChI=1S/C10H12N2O2S2/c1-3-12(4-2)10-11-8-6(16-10)5-7(15-8)9(13)14/h5H,3-4H2,1-2H3,(H,13,14)
• InChIKey: WKFJJVOHXSSENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912918
• PubChem SID: 164317446
• PubChem CID: 45791826

CALCULATED PROPERTIES

• Acid pKa: 3.2835777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0789973
• LogD (pH = 7.4): -0.15199359
• Log P: 3.2775636
• Molar Refractivity: 64.7826 cm^3
• Polarizability: 24.56726 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 3.675

Product Information

• Purity: 95%