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

• ChemBase ID: 191004
• Molecular Formular: C28H23NO5S
• Molecular Mass: 485.55092
• Monoisotopic Mass: 485.12969384
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2C)OC(=O)c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C28H23NO5S/c1-15(2)25-23(27-29-20-7-5-6-8-22(20)35-27)24(30)19-13-14-21(16(3)26(19)34-25)33-28(31)17-9-11-18(32-4)12-10-17/h5-15H,1-4H3
• InChIKey: LWDLXGADAOTYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246914
• PubChem CID: 1761873

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.9620924
• LogD (pH = 7.4): 6.962093
• Log P: 6.962093
• Molar Refractivity: 134.4101 cm^3
• Polarizability: 52.529667 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds