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

• ChemBase ID: 198411
• Molecular Formular: C19H20N2O5S
• Molecular Mass: 388.4375
• Monoisotopic Mass: 388.10929275
• SMILES: C12(C(=O)OC(c3nc(sc3)Nc3c(OC)cccc3)(C1)C)C(=O)OC(C2)C
• Canonical SMILES: COc1ccccc1Nc1scc(n1)C1(C)OC(=O)C2(C1)CC(OC2=O)C
• InChI: InChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-6-4-5-7-13(12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)
• InChIKey: BPDVNLRXMMCAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254321
• PubChem CID: 3754686

CALCULATED PROPERTIES

• Acid pKa: 11.810522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6048656
• LogD (pH = 7.4): 3.6051252
• Log P: 3.6051452
• Molar Refractivity: 96.7372 cm^3
• Polarizability: 38.091103 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:1)
• Classification: Derivatives & analogs of Natural Compounds