3-{2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase ID: 201474
• Molecular Formular: C20H22N2O5S
• Molecular Mass: 402.46408
• Monoisotopic Mass: 402.12494281
• SMILES: C12(C(=O)OC(c3nc(sc3)Nc3c(OC)cccc3)(C1)C)C(=O)OC(C2)(C)C
• Canonical SMILES: COc1ccccc1Nc1scc(n1)C1(C)OC(=O)C2(C1)CC(OC2=O)(C)C
• InChI: InChI=1S/C20H22N2O5S/c1-18(2)10-20(15(23)26-18)11-19(3,27-16(20)24)14-9-28-17(22-14)21-12-7-5-6-8-13(12)25-4/h5-9H,10-11H2,1-4H3,(H,21,22)
• InChIKey: KYYVBBLTLAJUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC Traditional name: 3-{2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

Database IDs

• PubChem SID: 164257384
• PubChem CID: 4979149

CALCULATED PROPERTIES

• Acid pKa: 11.810522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8854423
• LogD (pH = 7.4): 3.885702
• Log P: 3.885722
• Molar Refractivity: 101.3754 cm^3
• Polarizability: 39.92012 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds