4-hydroxy-3-{2-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl}-6-methyl-2H-pyran-2-one

• ChemBase ID: 181117
• Molecular Formular: C24H21NO4S
• Molecular Mass: 419.49284
• Monoisotopic Mass: 419.11912916
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(c3c(c(CC=C)ccc3)O)C1)cccc2
• Canonical SMILES: C=CCc1cccc(c1O)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C24H21NO4S/c1-3-7-15-8-6-9-16(23(15)27)21-13-18(22-19(26)12-14(2)29-24(22)28)25-17-10-4-5-11-20(17)30-21/h3-6,8-12,21,26-27H,1,7,13H2,2H3
• InChIKey: LWQZPGDPEFRSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237027
• PubChem CID: 5717396

CALCULATED PROPERTIES

• Acid pKa: 7.117664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.5556083
• LogD (pH = 7.4): 5.0950603
• Log P: 5.5659575
• Molar Refractivity: 123.7265 cm^3
• Polarizability: 45.57849 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds