ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 191060
• Molecular Formular: C19H13NO5S
• Molecular Mass: 367.37522
• Monoisotopic Mass: 367.05144352
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)ccc2c(=O)c1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H13NO5S/c1-2-24-19(23)17-15(18-20-12-5-3-4-6-14(12)26-18)16(22)11-8-7-10(21)9-13(11)25-17/h3-9,21H,2H2,1H3
• InChIKey: BGVROSSGJXWHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164246970
• PubChem CID: 5523012

CALCULATED PROPERTIES

• Acid pKa: 6.3855224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8626943
• LogD (pH = 7.4): 2.8914373
• Log P: 3.9154358
• Molar Refractivity: 95.092 cm^3
• Polarizability: 37.484943 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds