3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-2-(propan-2-yl)-4H-chromen-7-yl 2-methylpropanoate

• ChemBase ID: 190939
• Molecular Formular: C25H25NO4S
• Molecular Mass: 435.5353
• Monoisotopic Mass: 435.15042929
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)cc(c(c2)OC(=O)C(C)C)CC)C(C)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C(C)C)oc(c(c2=O)c1nc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C25H25NO4S/c1-6-15-11-16-19(12-18(15)30-25(28)14(4)5)29-23(13(2)3)21(22(16)27)24-26-17-9-7-8-10-20(17)31-24/h7-14H,6H2,1-5H3
• InChIKey: VSDOJWFTSTWNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-2-(propan-2-yl)-4H-chromen-7-yl 2-methylpropanoate
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-2-isopropyl-4-oxochromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164246849
• PubChem CID: 1584746

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.75368
• LogD (pH = 7.4): 6.75368
• Log P: 6.75368
• Molar Refractivity: 121.0788 cm^3
• Polarizability: 47.811417 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds