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

• ChemBase ID: 190733
• Molecular Formular: C25H17NO4S
• Molecular Mass: 427.47178
• Monoisotopic Mass: 427.08782903
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1)c(c(OC(=O)c1c(C)cccc1)cc2)C
• Canonical SMILES: O=C(c1ccccc1C)Oc1ccc2c(c1C)occ(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H17NO4S/c1-14-7-3-4-8-16(14)25(28)30-20-12-11-17-22(27)18(13-29-23(17)15(20)2)24-26-19-9-5-6-10-21(19)31-24/h3-13H,1-2H3
• InChIKey: ANRHJKCRNJDKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246643
• PubChem CID: 1608748

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.5436172
• LogD (pH = 7.4): 6.5436172
• Log P: 6.5436172
• Molar Refractivity: 118.1734 cm^3
• Polarizability: 46.25402 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds