3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 218877
• Molecular Formular: C16H14N2O4S
• Molecular Mass: 330.35836
• Monoisotopic Mass: 330.06742794
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H14N2O4S/c1-9-11-3-2-10(19)8-13(11)22-15(21)12(9)4-5-14(20)18-16-17-6-7-23-16/h2-3,6-8,19H,4-5H2,1H3,(H,17,18,20)
• InChIKey: DJFMBNZQMDNCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)propanamide

Database IDs

• PubChem SID: 164274787
• PubChem CID: 16408820

CALCULATED PROPERTIES

• Acid pKa: 7.775536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5186965
• LogD (pH = 7.4): 2.369439
• Log P: 2.5209796
• Molar Refractivity: 85.995 cm^3
• Polarizability: 32.318096 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds