3-(5-bromo-2-methoxyphenyl)-1-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one

• ChemBase ID: 86105
• Molecular Formular: C18H19BrN2O3S
• Molecular Mass: 423.32406
• Monoisotopic Mass: 422.02997548
• SMILES: s1c(nc(c1C(=O)/C=C/c1c(ccc(c1)Br)OC)C)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1/C=C/C(=O)c1sc(nc1C)N1CCOCC1)Br
• InChI: InChI=1S/C18H19BrN2O3S/c1-12-17(25-18(20-12)21-7-9-24-10-8-21)15(22)5-3-13-11-14(19)4-6-16(13)23-2/h3-6,11H,7-10H2,1-2H3
• InChIKey: SRGHYDVVXGXYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-methoxyphenyl)-1-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
• IUPAC Traditional name: 3-(5-bromo-2-methoxyphenyl)-1-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
• Synonyms: 3-(5-bromo-2-methoxyphenyl)-1-(4-methyl-2-morpholino-1,3-thiazol-5-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00209098
• PubChem SID: 162073221
• PubChem CID: 6104767

CALCULATED PROPERTIES

• Acid pKa: 15.296503
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.997767
• LogD (pH = 7.4): 3.997802
• Log P: 3.9978025
• Molar Refractivity: 103.5234 cm^3
• Polarizability: 38.71471 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true