(5S)-3-methyl-3-[2-(phenylamino)-1,3-thiazol-4-yl]-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase ID: 187260
• Molecular Formular: C21H24N2O5S
• Molecular Mass: 416.49066
• Monoisotopic Mass: 416.14059288
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)Nc3ccccc3)(C1)C)C(=O)OC(C2)COCCC
• Canonical SMILES: CCCOCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)c1csc(n1)Nc1ccccc1
• InChI: InChI=1S/C21H24N2O5S/c1-3-9-26-11-15-10-21(17(24)27-15)13-20(2,28-18(21)25)16-12-29-19(23-16)22-14-7-5-4-6-8-14/h4-8,12,15H,3,9-11,13H2,1-2H3,(H,22,23)/t15?,20?,21-/m0/s1
• InChIKey: SYFVSULCXIZWHH-UJWQOHNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-methyl-3-[2-(phenylamino)-1,3-thiazol-4-yl]-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC Traditional name: (5S)-3-methyl-3-[2-(phenylamino)-1,3-thiazol-4-yl]-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

Database IDs

• PubChem SID: 164243170
• PubChem CID: 16396775

CALCULATED PROPERTIES

• Acid pKa: 13.254074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.238059
• LogD (pH = 7.4): 4.238359
• Log P: 4.2383633
• Molar Refractivity: 105.8415 cm^3
• Polarizability: 41.76535 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (5:1)
• Classification: Derivatives & analogs of Natural Compounds