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

• ChemBase ID: 218771
• Molecular Formular: C24H18N2O4S
• Molecular Mass: 430.47572
• Monoisotopic Mass: 430.09872807
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C24H18N2O4S/c1-14-16(7-8-22(27)26-24-25-9-10-31-24)23(28)30-21-12-20-18(11-17(14)21)19(13-29-20)15-5-3-2-4-6-15/h2-6,9-13H,7-8H2,1H3,(H,25,26,27)
• InChIKey: KRNYNZLTISPRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274681
• PubChem CID: 16408719

CALCULATED PROPERTIES

• Acid pKa: 10.779187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6308904
• LogD (pH = 7.4): 4.6307216
• Log P: 4.6308937
• Molar Refractivity: 117.9914 cm^3
• Polarizability: 46.96531 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds