2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

• ChemBase ID: 117371
• Molecular Formular: C15H14N2O3S
• Molecular Mass: 302.34826
• Monoisotopic Mass: 302.07251332
• SMILES: c12nc(NC(=O)c3ccccc3)sc2CCCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCCc2c1nc(s2)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H14N2O3S/c18-13(9-5-2-1-3-6-9)17-15-16-12-10(14(19)20)7-4-8-11(12)21-15/h1-3,5-6,10H,4,7-8H2,(H,19,20)(H,16,17,18)
• InChIKey: FAFPBHAFATYIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• IUPAC Traditional name: 2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• Synonyms: 2-(benzoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11986885
• PubChem SID: 162102275
• PubChem CID: 44116807

CALCULATED PROPERTIES

• Acid pKa: 3.8275962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9257478
• LogD (pH = 7.4): 0.34980932
• Log P: 3.601462
• Molar Refractivity: 79.5614 cm^3
• Polarizability: 29.695814 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.532

Product Information

• Purity: 95+%