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

• ChemBase ID: 257794
• Molecular Formular: C13H10N2O3S2
• Molecular Mass: 306.3601
• Monoisotopic Mass: 306.01328419
• SMILES: n1c2c(cc(s2)C(=O)O)sc1Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Nc1sc2c(n1)sc(c2)C(=O)O
• InChI: InChI=1S/C13H10N2O3S2/c1-18-8-5-3-2-4-7(8)14-13-15-11-9(20-13)6-10(19-11)12(16)17/h2-6H,1H3,(H,14,15)(H,16,17)
• InChIKey: YSKAZJWAEFDVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728879
• PubChem SID: 164313704
• PubChem CID: 16782183

CALCULATED PROPERTIES

• Acid pKa: 3.2836914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5395805
• LogD (pH = 7.4): 0.30855334
• Log P: 3.7381585
• Molar Refractivity: 75.8062 cm^3
• Polarizability: 29.312313 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 4.329

Product Information

• Purity: 95%