3-[2-(5-bromo-2-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methyl-2H-pyran-2-one

• ChemBase ID: 184354
• Molecular Formular: C21H16BrNO4S
• Molecular Mass: 458.32504
• Monoisotopic Mass: 456.998341
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(c3c(ccc(c3)Br)O)C1)cccc2
• Canonical SMILES: Brc1ccc(c(c1)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C)O
• InChI: InChI=1S/C21H16BrNO4S/c1-11-8-17(25)20(21(26)27-11)15-10-19(13-9-12(22)6-7-16(13)24)28-18-5-3-2-4-14(18)23-15/h2-9,19,24-25H,10H2,1H3
• InChIKey: DIKZVSNKAWTORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-bromo-2-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 3-[2-(5-bromo-2-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

Database IDs

• PubChem SID: 164240264
• PubChem CID: 16395948

CALCULATED PROPERTIES

• Acid pKa: 6.7673087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.21328
• LogD (pH = 7.4): 4.499249
• Log P: 5.2361393
• Molar Refractivity: 117.062 cm^3
• Polarizability: 43.073467 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds