(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-methylhex-4-enamide

• ChemBase ID: 224501
• Molecular Formular: C21H25N3O6S
• Molecular Mass: 447.5047
• Monoisotopic Mass: 447.14640654
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)COC)\C)OC)C)COC2=O
• Canonical SMILES: COCc1nnc(s1)NC(=O)CC/C(=C/Cc1c(O)c2C(=O)OCc2c(c1OC)C)/C
• InChI: InChI=1S/C21H25N3O6S/c1-11(6-8-15(25)22-21-24-23-16(31-21)10-28-3)5-7-13-18(26)17-14(9-30-20(17)27)12(2)19(13)29-4/h5,26H,6-10H2,1-4H3,(H,22,24,25)/b11-5+
• InChIKey: DTWILUUOUWZFCE-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280411
• PubChem CID: 52905008

CALCULATED PROPERTIES

• Acid pKa: 9.654624
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.3701086
• LogD (pH = 7.4): 3.3677678
• Log P: 3.3701386
• Molar Refractivity: 119.2093 cm^3
• Polarizability: 43.774994 Å^3
• Polar Surface Area: 119.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds