5-{2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl}-5-methyl-3-propyloxolan-2-one

• ChemBase ID: 183457
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(nc(sc1)Nc1c(OC)cccc1)C1(OC(=O)C(C1)CCC)C
• Canonical SMILES: CCCC1CC(OC1=O)(C)c1csc(n1)Nc1ccccc1OC
• InChI: InChI=1S/C18H22N2O3S/c1-4-7-12-10-18(2,23-16(12)21)15-11-24-17(20-15)19-13-8-5-6-9-14(13)22-3/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,19,20)
• InChIKey: WSDGNMGDWQSZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl}-5-methyl-3-propyloxolan-2-one
• IUPAC Traditional name: 5-{2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl}-5-methyl-3-propyloxolan-2-one

Database IDs

• PubChem SID: 164239367
• PubChem CID: 4518516

CALCULATED PROPERTIES

• Acid pKa: 11.810581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6573596
• LogD (pH = 7.4): 4.6576195
• Log P: 4.6576395
• Molar Refractivity: 92.2647 cm^3
• Polarizability: 36.133675 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds