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

• ChemBase ID: 183046
• Molecular Formular: C21H17NO4S
• Molecular Mass: 379.42898
• Monoisotopic Mass: 379.08782903
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1ccc(cc1)O)cccc2
• Canonical SMILES: Oc1ccc(cc1)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C21H17NO4S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(23)9-7-13)27-18-5-3-2-4-15(18)22-16/h2-10,19,23-24H,11H2,1H3
• InChIKey: DRHQHZPGHGUKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238956
• PubChem CID: 5717387

CALCULATED PROPERTIES

• Acid pKa: 7.0872216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4562974
• LogD (pH = 7.4): 3.9803252
• Log P: 4.4673867
• Molar Refractivity: 109.4392 cm^3
• Polarizability: 40.299957 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds