3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 217600
• Molecular Formular: C21H20N2O4S
• Molecular Mass: 396.4595
• Monoisotopic Mass: 396.11437813
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1nccs1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Nc1nccs1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C21H20N2O4S/c1-10-13(4)26-18-12(3)19-16(9-15(10)18)11(2)14(20(25)27-19)5-6-17(24)23-21-22-7-8-28-21/h7-9H,5-6H2,1-4H3,(H,22,23,24)
• InChIKey: CDKRGMOPQJDVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(1,3-thiazol-2-yl)propanamide

Database IDs

• PubChem SID: 164273510
• PubChem CID: 16407599

CALCULATED PROPERTIES

• Acid pKa: 10.779187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.210069
• LogD (pH = 7.4): 4.2099
• Log P: 4.2100725
• Molar Refractivity: 108.0873 cm^3
• Polarizability: 41.321846 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds