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

• ChemBase ID: 201291
• Molecular Formular: C19H19ClN2O4S
• Molecular Mass: 406.88316
• Monoisotopic Mass: 406.07540578
• SMILES: C12(C(=O)OC(c3nc(sc3)Nc3c(Cl)cccc3)(C1)C)C(=O)OC(C2)(C)C
• Canonical SMILES: O=C1OC(CC21CC(OC2=O)(C)C)(C)c1csc(n1)Nc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O4S/c1-17(2)9-19(14(23)25-17)10-18(3,26-15(19)24)13-8-27-16(22-13)21-12-7-5-4-6-11(12)20/h4-8H,9-10H2,1-3H3,(H,21,22)
• InChIKey: YISCEAHIFCOHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257201
• PubChem CID: 3255250

CALCULATED PROPERTIES

• Acid pKa: 11.673671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6471505
• LogD (pH = 7.4): 4.647412
• Log P: 4.6474376
• Molar Refractivity: 99.717 cm^3
• Polarizability: 39.30125 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds