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

• ChemBase ID: 221533
• Molecular Formular: C23H17NO4S
• Molecular Mass: 403.45038
• Monoisotopic Mass: 403.08782903
• SMILES: c1(c2nc(sc2)c2ccc(cc2)OC)c(=O)oc2c(c1)cc1c(oc(c1C)C)c2
• Canonical SMILES: COc1ccc(cc1)c1scc(n1)c1cc2cc3c(cc2oc1=O)oc(c3C)C
• InChI: InChI=1S/C23H17NO4S/c1-12-13(2)27-21-10-20-15(8-17(12)21)9-18(23(25)28-20)19-11-29-22(24-19)14-4-6-16(26-3)7-5-14/h4-11H,1-3H3
• InChIKey: YIYIUGXJFVLQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277443
• PubChem CID: 29147585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2352953
• LogD (pH = 7.4): 5.235296
• Log P: 5.235296
• Molar Refractivity: 121.4339 cm^3
• Polarizability: 43.83014 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds