3-methyl-6-(2-methyl-1,3-thiazol-4-yl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 221645
• Molecular Formular: C16H11NO3S
• Molecular Mass: 297.32844
• Monoisotopic Mass: 297.04596422
• SMILES: c1(c2nc(sc2)C)c(=O)oc2c(c1)cc1c(occ1C)c2
• Canonical SMILES: Cc1scc(n1)c1cc2cc3c(C)coc3cc2oc1=O
• InChI: InChI=1S/C16H11NO3S/c1-8-6-19-15-5-14-10(3-11(8)15)4-12(16(18)20-14)13-7-21-9(2)17-13/h3-7H,1-2H3
• InChIKey: AEEXYXHYLSUECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(2-methyl-1,3-thiazol-4-yl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-methyl-6-(2-methyl-1,3-thiazol-4-yl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164277555
• PubChem CID: 29147891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2916973
• LogD (pH = 7.4): 3.2917
• Log P: 3.2917001
• Molar Refractivity: 79.1601 cm^3
• Polarizability: 31.038391 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds