ethyl 4-[(1,3-benzothiazol-6-yl)amino]benzoate

• ChemBase ID: 800282
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: c1(C(=O)OCC)ccc(cc1)Nc1ccc2c(scn2)c1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C16H14N2O2S/c1-2-20-16(19)11-3-5-12(6-4-11)18-13-7-8-14-15(9-13)21-10-17-14/h3-10,18H,2H2,1H3
• InChIKey: FJUDDTILXQRISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(1,3-benzothiazol-6-yl)amino]benzoate
• IUPAC Traditional name: ethyl 4-(1,3-benzothiazol-6-ylamino)benzoate
• Synonyms: 4-(Benzothiazol-6-ylamino)-benzoic acid ethyl ester

Database IDs

• CAS Number: 458550-54-4

CALCULATED PROPERTIES

• Acid pKa: 18.374584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9131205
• LogD (pH = 7.4): 3.9136753
• Log P: 3.9136825
• Molar Refractivity: 82.3888 cm^3
• Polarizability: 32.597576 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%