9-methyl-8-(2-methyl-1,3-thiazol-4-yl)-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one

• ChemBase ID: 183455
• Molecular Formular: C16H13NO4S
• Molecular Mass: 315.34372
• Monoisotopic Mass: 315.0565289
• SMILES: c1(c(=O)c2c(oc1C)c1c(OCCO1)cc2)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1c(C)oc2c(c1=O)ccc1c2OCCO1
• InChI: InChI=1S/C16H13NO4S/c1-8-13(11-7-22-9(2)17-11)14(18)10-3-4-12-16(15(10)21-8)20-6-5-19-12/h3-4,7H,5-6H2,1-2H3
• InChIKey: OQPPKNXLWZLHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-8-(2-methyl-1,3-thiazol-4-yl)-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one
• IUPAC Traditional name: 9-methyl-8-(2-methyl-1,3-thiazol-4-yl)-2H,3H-[1,4]dioxino[2,3-h]chromen-7-one

Database IDs

• PubChem SID: 164239365
• PubChem CID: 928348

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2204788
• LogD (pH = 7.4): 2.2204814
• Log P: 2.2204814
• Molar Refractivity: 81.7938 cm^3
• Polarizability: 31.02053 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds