4-hydroxy-3-[7-(4-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methyl-2H-pyran-2-one

• ChemBase ID: 182500
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: c1(c(=O)oc(cc1O)C)C1=NCCSC(C1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C1SCCN=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C17H17NO4S/c1-10-8-14(20)16(17(21)22-10)13-9-15(23-7-6-18-13)11-2-4-12(19)5-3-11/h2-5,8,15,19-20H,6-7,9H2,1H3
• InChIKey: PYGHOYAZBSMJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[7-(4-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-3-[7-(4-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one

Database IDs

• PubChem SID: 164238410
• PubChem CID: 5925006

CALCULATED PROPERTIES

• Acid pKa: 7.319523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6822965
• LogD (pH = 7.4): 2.3603802
• Log P: 2.7061176
• Molar Refractivity: 92.0144 cm^3
• Polarizability: 34.437515 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