2-(4-methoxybenzamido)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

• ChemBase ID: 117383
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: c12nc(NC(=O)c3ccc(cc3)OC)sc2CCCC1C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1nc2c(s1)CCCC2C(=O)O
• InChI: InChI=1S/C16H16N2O4S/c1-22-10-7-5-9(6-8-10)14(19)18-16-17-13-11(15(20)21)3-2-4-12(13)23-16/h5-8,11H,2-4H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: UDNRYFQMFXYXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzamido)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxybenzamido)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• Synonyms: 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11986894
• PubChem SID: 162102430
• PubChem CID: 44116811

CALCULATED PROPERTIES

• Acid pKa: 3.7501056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6932111
• LogD (pH = 7.4): 0.15774141
• Log P: 3.4437907
• Molar Refractivity: 86.0246 cm^3
• Polarizability: 32.24394 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.488

Product Information

• Purity: 95+%