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

• ChemBase ID: 183736
• Molecular Formular: C21H17NO4S
• Molecular Mass: 379.42898
• Monoisotopic Mass: 379.08782903
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1c(O)cccc1)cccc2
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=Nc2ccccc2SC(C1)c1ccccc1O
• InChI: InChI=1S/C21H17NO4S/c1-12-10-17(24)20(21(25)26-12)15-11-19(13-6-2-4-8-16(13)23)27-18-9-5-3-7-14(18)22-15/h2-10,19,23-24H,11H2,1H3
• InChIKey: IFTOLFFKMKSNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239646
• PubChem CID: 5717388

CALCULATED PROPERTIES

• Acid pKa: 7.120933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.457115
• LogD (pH = 7.4): 4.0009847
• Log P: 4.4673867
• Molar Refractivity: 109.4392 cm^3
• Polarizability: 40.30021 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds