3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 190702
• Molecular Formular: C25H17NO5S
• Molecular Mass: 443.47118
• Monoisotopic Mass: 443.08274365
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1)c(c(OC(=O)c1ccc(cc1)OC)cc2)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1C)occ(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H17NO5S/c1-14-20(31-25(28)15-7-9-16(29-2)10-8-15)12-11-17-22(27)18(13-30-23(14)17)24-26-19-5-3-4-6-21(19)32-24/h3-13H,1-2H3
• InChIKey: CBGSTAFMJLFJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164246612
• PubChem CID: 1425041

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.8725247
• LogD (pH = 7.4): 5.8725247
• Log P: 5.8725247
• Molar Refractivity: 119.5954 cm^3
• Polarizability: 47.00623 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds