ethyl 4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)benzoate

• ChemBase ID: 123701
• Molecular Formular: C16H13NO3S
• Molecular Mass: 299.34432
• Monoisotopic Mass: 299.06161428
• SMILES: n1(c(=O)c2c(s1)cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1sc2c(c1=O)cccc2
• InChI: InChI=1S/C16H13NO3S/c1-2-20-16(19)11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)21-17/h3-10H,2H2,1H3
• InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)benzoate
• IUPAC Traditional name: ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate
• Synonyms: ethyl 4-(3-oxobenzo[d]isothiazol-2(3H)-yl)benzoate

Database IDs

• PubChem SID: 162218054
• PubChem CID: 2467794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5998516
• LogD (pH = 7.4): 3.5998516
• Log P: 3.5998516
• Molar Refractivity: 80.9567 cm^3
• Polarizability: 31.521048 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true