2-{[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 191768
• Molecular Formular: C21H17NO5S
• Molecular Mass: 395.42838
• Monoisotopic Mass: 395.08274365
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=O)O
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)O)oc(c(c2=O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H17NO5S/c1-3-12-8-13-16(9-15(12)26-10-18(23)24)27-11(2)19(20(13)25)21-22-14-6-4-5-7-17(14)28-21/h4-9H,3,10H2,1-2H3,(H,23,24)
• InChIKey: OBTLGMHEQZMZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164247678
• PubChem CID: 1415789

CALCULATED PROPERTIES

• Acid pKa: 3.083137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9494063
• LogD (pH = 7.4): 0.87185377
• Log P: 4.335714
• Molar Refractivity: 104.2972 cm^3
• Polarizability: 40.90398 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds