2-(2H-1,3-benzodioxole-5-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

• ChemBase ID: 117245
• Molecular Formular: C16H14N2O5S
• Molecular Mass: 346.35776
• Monoisotopic Mass: 346.06234256
• SMILES: c12nc(NC(=O)c3cc4c(OCO4)cc3)sc2CCCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCCc2c1nc(s2)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H14N2O5S/c19-14(8-4-5-10-11(6-8)23-7-22-10)18-16-17-13-9(15(20)21)2-1-3-12(13)24-16/h4-6,9H,1-3,7H2,(H,20,21)(H,17,18,19)
• InChIKey: AMRHUBFODIDOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxole-5-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxole-5-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• Synonyms: 2-[(1,3-Benzodioxol-5-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole- 4-carboxylic acid

Database IDs

• MDL Number: MFCD09864123
• PubChem SID: 162089403
• PubChem CID: 44116804

CALCULATED PROPERTIES

• Acid pKa: 3.6362076
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3640425
• LogD (pH = 7.4): -0.10750488
• Log P: 3.2246954
• Molar Refractivity: 85.3283 cm^3
• Polarizability: 32.26427 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.237

Product Information

• Purity: 95+%