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

• ChemBase ID: 182847
• Molecular Formular: C15H17BrN2O3S
• Molecular Mass: 385.27608
• Monoisotopic Mass: 384.01432541
• SMILES: n1c(C2(OC(=O)CC2)C)csc1Nc1c(OC)cccc1.Br
• Canonical SMILES: COc1ccccc1Nc1scc(n1)C1(C)CCC(=O)O1.Br
• InChI: InChI=1S/C15H16N2O3S.BrH/c1-15(8-7-13(18)20-15)12-9-21-14(17-12)16-10-5-3-4-6-11(10)19-2;/h3-6,9H,7-8H2,1-2H3,(H,16,17);1H
• InChIKey: WHDAXCOCVWWHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238757
• PubChem CID: 52993275

CALCULATED PROPERTIES

• Acid pKa: 11.810605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2252357
• LogD (pH = 7.4): 3.2254958
• Log P: 3.2255158
• Molar Refractivity: 78.4882 cm^3
• Polarizability: 30.63106 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Derivatives & analogs of Natural Compounds