3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]propanamide

• ChemBase ID: 225216
• Molecular Formular: C22H19N3O4S
• Molecular Mass: 421.46896
• Monoisotopic Mass: 421.1096271
• SMILES: n1c(NC(=O)CCc2cc3c(oc(=O)cc3C)cc2OC)scc1c1ncccc1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1scc(n1)c1ccccn1)C
• InChI: InChI=1S/C22H19N3O4S/c1-13-9-21(27)29-19-11-18(28-2)14(10-15(13)19)6-7-20(26)25-22-24-17(12-30-22)16-5-3-4-8-23-16/h3-5,8-12H,6-7H2,1-2H3,(H,24,25,26)
• InChIKey: UZGAVEIZXGRMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]propanamide
• IUPAC Traditional name: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]propanamide

Database IDs

• PubChem SID: 164281126
• PubChem CID: 56698867

CALCULATED PROPERTIES

• Acid pKa: 10.748095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9859772
• LogD (pH = 7.4): 3.985813
• Log P: 3.9859982
• Molar Refractivity: 113.3967 cm^3
• Polarizability: 44.22467 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds