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

• ChemBase ID: 181800
• Molecular Formular: C22H19NO5S
• Molecular Mass: 409.45496
• Monoisotopic Mass: 409.09839371
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(c3c(ccc(c3)OC)O)C1)cccc2
• Canonical SMILES: COc1ccc(c(c1)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C)O
• InChI: InChI=1S/C22H19NO5S/c1-12-9-18(25)21(22(26)28-12)16-11-20(14-10-13(27-2)7-8-17(14)24)29-19-6-4-3-5-15(19)23-16/h3-10,20,24-25H,11H2,1-2H3
• InChIKey: RJXNIEKMQFKMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237710
• PubChem CID: 16395286

CALCULATED PROPERTIES

• Acid pKa: 6.9346237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.294041
• LogD (pH = 7.4): 3.7149856
• Log P: 4.3097153
• Molar Refractivity: 115.9024 cm^3
• Polarizability: 42.82569 Å^3
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds