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

• ChemBase ID: 221836
• Molecular Formular: C17H13NO3S
• Molecular Mass: 311.35502
• Monoisotopic Mass: 311.06161428
• SMILES: c1(c2nc(sc2)C)c(=O)oc2c(c1)cc1c(oc(c1C)C)c2
• Canonical SMILES: Cc1scc(n1)c1cc2cc3c(cc2oc1=O)oc(c3C)C
• InChI: InChI=1S/C17H13NO3S/c1-8-9(2)20-16-6-15-11(4-12(8)16)5-13(17(19)21-15)14-7-22-10(3)18-14/h4-7H,1-3H3
• InChIKey: LUMUMTSDEDGTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277746
• PubChem CID: 29148395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4912586
• LogD (pH = 7.4): 3.4912612
• Log P: 3.4912612
• Molar Refractivity: 84.3098 cm^3
• Polarizability: 32.800213 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