ethyl 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylate

• ChemBase ID: 57534
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: O(c1c2nc(ccc2ccc1)C)c1nc(c(s1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1sc(nc1C)Oc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C17H16N2O3S/c1-4-21-16(20)15-11(3)19-17(23-15)22-13-7-5-6-12-9-8-10(2)18-14(12)13/h5-9H,4H2,1-3H3
• InChIKey: SLHLLZIZHLBRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD13248682
• PubChem SID: 162062297
• PubChem CID: 46318247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7272985
• LogD (pH = 7.4): 3.7296648
• Log P: 3.729695
• Molar Refractivity: 86.6428 cm^3
• Polarizability: 34.871967 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false